Volume in drive I has no label. Volume Serial Number is 8E22-80B5 Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit 27/11/2018 09:33 . 27/11/2018 09:33 .. 08/02/2017 02:35 1,174,813 acpype-master.zip 23/11/2018 16:54 16,415 Readme.docx 23/11/2018 08:59 3. Protonation by Discovery Studio 23/11/2018 16:33 5. Figuresforpaper 22/11/2018 20:24 2. WT-metadynamics 23/11/2018 13:46 1. Multidomain_silk structure 12/01/2017 09:08 317,440 amber12sb.ff.tar.gz 23/11/2018 16:28 4. Molecular dynamics_Silk-Dox interactions 27/11/2018 09:33 70 file_list.txt 4 File(s) 1,508,738 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\3. Protonation by Discovery Studio 23/11/2018 08:59 . 23/11/2018 08:59 .. 15/02/2018 09:39 343,490 Ionisable amino acid_protonaion.jpg 21/09/2018 14:59 182,129 Ionisable amino acid_protonaion.pptx 01/06/2018 13:15 343,490 Ionisable amino acid_protonaion_7aminoacids.jpg 09/02/2018 12:18 545,735 Ionisable amino acid_protonaion_Silk_sequence.jpg 07/02/2018 15:49 75,375 Protocol_Calculate protein ionization and residue pK.docx 15/02/2018 14:10 558,558 SurfaceCharges_3ua0_image_pH4_pH7.4.jpg 15/02/2018 14:09 2,013,091 SurfaceCharges_Silk_3ua0_image_pH4_pH7.4.pptx 23/02/2018 16:15 3,576,199 SurfaceCharges_Silk_3ua0_image_pH4_pH7.4_.jpg 15/02/2018 14:10 754,487 SurfaceCharges_Silk_image_pH4_pH7.4.jpg 23/11/2018 08:59 3ua0 23/11/2018 08:59 High_amourphous_silk 23/11/2018 08:59 High_betasheet_silk 23/11/2018 08:59 The most stable silk in water 9 File(s) 8,392,554 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\3. Protonation by Discovery Studio\3ua0 23/11/2018 08:59 . 23/11/2018 08:59 .. 15/02/2018 09:58 330 3ua0.fasta.txt 16/03/2018 13:35 134,222 3ua0.jpg 10/02/2018 14:38 140,292 3ua0.pdb 16/03/2018 13:34 5,462,418 3ua0.tga 11/02/2018 08:56 96,650 3ua0_cleaned_renum.pdb 11/02/2018 10:52 362,556 3ua0_cleaned_renum_out_pH4.mol2 11/02/2018 10:53 194,212 3ua0_cleaned_renum_out_pH4.pdb 11/02/2018 14:35 194,212 3ua0_cleaned_renum_out_pH4_modified6.pdb 11/02/2018 11:34 3,266,307 3ua0_cleaned_renum_out_pH4_withSurfacecharges.dsv 11/02/2018 11:43 259,249 3ua0_cleaned_renum_out_pH4_withSurfacecharges.png 11/02/2018 10:55 359,527 3ua0_cleaned_renum_out_pH7.4.mol2 12/02/2018 08:44 192,430 3ua0_cleaned_renum_out_pH7.4.pdb 12/02/2018 08:55 192,430 3ua0_cleaned_renum_out_pH7.4_modified.pdb 12/02/2018 09:01 192,430 3ua0_cleaned_renum_out_pH7.4_modified2.pdb 15/02/2018 14:09 7,071,685 3ua0_cleaned_renum_out_pH7.4_withSurfacecharges.dsv 15/02/2018 13:52 280,411 3ua0_cleaned_renum_out_pH7.4_withSurfacecharges.png 12/02/2018 11:55 230,280 Pka_3ua0.xlsx 15/02/2018 13:41 2,091,562 Silk_3ua0_image_pH4_pH7.4.pptx 18 File(s) 20,721,203 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\3. Protonation by Discovery Studio\High_amourphous_silk 23/11/2018 08:59 . 23/11/2018 08:59 .. 15/02/2018 16:40 255,597 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped.pdb 15/02/2018 16:49 478,656 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_7.4.mol2 15/02/2018 16:49 260,221 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_7.4.pdb 15/02/2018 16:47 480,016 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_pH4.mol2 15/02/2018 16:47 261,031 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_pH4.pdb 15/02/2018 16:46 133,142 Pka_silk_highamporhpos_charges_in_different_pHs.xlsx 6 File(s) 1,868,663 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\3. Protonation by Discovery Studio\High_betasheet_silk 23/11/2018 08:59 . 23/11/2018 08:59 .. 14/02/2018 14:27 255,597 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped.pdb 14/02/2018 14:30 479,755 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH4.mol2 14/02/2018 14:30 260,869 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH4.pdb 14/02/2018 14:31 478,667 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH7.4.mol2 14/02/2018 14:31 260,221 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH7.4.pdb 12/02/2018 15:48 62,794 Pka_silk_highbetasheet_charges_in_different_pHs.xlsx 6 File(s) 1,797,903 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\3. Protonation by Discovery Studio\The most stable silk in water 23/11/2018 08:59 . 23/11/2018 08:59 .. 25/08/2017 14:12 260,221 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped.pdb 11/02/2018 11:48 480,869 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4.mol2 07/02/2018 15:12 260,950 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4.pdb 15/02/2018 12:49 9,445,642 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_SurfaceCharges.dsv 15/02/2018 12:49 563,028 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_SurfaceCharges.png 07/02/2018 15:19 260,221 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH6.pdb 11/02/2018 11:50 479,645 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4.mol2 07/02/2018 15:24 260,221 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4.pdb 15/02/2018 13:42 4,654,302 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_SurfaceCharges.dsv 15/02/2018 13:20 537,000 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_SurfaceCharges.png 09/02/2018 12:32 129,757 Pka_silk_charges_in_different_pHs.xlsx 11 File(s) 17,331,856 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\5. Figuresforpaper 23/11/2018 16:33 . 23/11/2018 16:33 .. 07/06/2018 08:04 2,001,886 FES_threestructures.jpg 07/03/2018 11:16 2,313,783 GAGSGAGA.jpg 23/11/2018 13:45 Figureforcoverart 07/06/2018 09:14 15,263,997 Figures_forpaper.pptx 23/11/2018 16:33 All_figures 3 File(s) 19,579,666 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\5. Figuresforpaper\Figureforcoverart 23/11/2018 13:45 . 23/11/2018 13:45 .. 16/02/2018 15:52 528,304 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_nvt_20ns_168Dox_5ASP.png 07/06/2018 09:46 760,413 Coverart.jpg 07/06/2018 09:46 2,002,109 Coverart.pptx 07/03/2018 18:02 182,743 dox_GMX_ligand_protonated.png 07/06/2018 09:42 1,906,082 FES.jpg 07/03/2018 09:52 325,938 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped.jpg 07/03/2018 09:56 267,478 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped.jpg 07/03/2018 09:47 237,676 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised.jpg 8 File(s) 6,210,743 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\5. Figuresforpaper\All_figures 23/11/2018 16:33 . 23/11/2018 16:33 .. 25/09/2018 10:43 35,765,872 FigureS5.tif 25/09/2018 10:52 27,268,782 FigureS6.tif 25/09/2018 10:56 172,124 FigureS7.tif 25/09/2018 11:04 22,197,014 FigureS8.tif 25/09/2018 12:49 5,087,040 Figure1.tif 25/09/2018 12:52 29,049,990 Figure2.tif 25/09/2018 13:07 33,617,128 Figure3.tif 20/09/2018 14:59 143,392 FigureS1.tif 20/09/2018 15:03 522,314 FigureS2.tif 20/09/2018 15:27 2,836,480 FigureS3.tif 21/09/2018 15:00 692,570 FigureS4.tif 11 File(s) 157,352,706 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics 22/11/2018 20:24 . 22/11/2018 20:24 .. 22/11/2018 18:10 extended_silk_newfromjeime2.1_wat_restart8 22/11/2018 18:19 extended_silk_newfromjeime2.1_wat_restart9 22/11/2018 18:29 extended_silk_newfromjeime2.1_wat_restart10 22/11/2018 18:37 extended_silk_newfromjeime2.1_wat_restart11 22/11/2018 18:39 extended_silk_newfromjeime2.1_wat_restart12 22/11/2018 18:47 extended_silk_newfromjeime2.1_wat_restart13 22/11/2018 20:24 extended_silk_newfromjeime2.1_wat_restart13_minimisation 22/11/2018 18:53 extended_silk_newfromjeime2.1_wat_restart14 22/11/2018 19:03 extended_silk_newfromjeime2.1_wat 23/11/2018 08:57 extended_silk_newfromjeime2.1_wat_ALLFES 22/11/2018 19:23 extended_silk_newfromjeime2.1_wat_restart 22/11/2018 19:30 extended_silk_newfromjeime2.1_wat_restart2 22/11/2018 19:32 extended_silk_newfromjeime2.1_wat_restart3 22/11/2018 19:52 extended_silk_newfromjeime2.1_wat_restart4 22/11/2018 20:03 extended_silk_newfromjeime2.1_wat_restart5 22/11/2018 20:05 extended_silk_newfromjeime2.1_wat_restart5_minimisation 22/11/2018 20:14 extended_silk_newfromjeime2.1_wat_restart6 22/11/2018 20:24 extended_silk_newfromjeime2.1_wat_restart7 22/11/2018 20:24 extended_silk_newfromjeime2.1_wat_restart7_minimisation 0 File(s) 0 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart8 22/11/2018 18:10 . 22/11/2018 18:10 .. 09/06/2017 22:39 17,754,576 COLVAR 05/06/2017 11:10 15,269,589 COLVAR_373ns.xlsx 09/06/2017 22:39 9,161,212 ener.edr 05/06/2017 10:47 11,109,570 fes_373.fig 06/06/2017 14:54 11,123,454 fes_380.fig 06/06/2017 14:54 92,420 fes_380.jpg 28/06/2017 10:33 11,118,636 fes_400.fig 05/06/2017 10:39 10,453,257 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_373ns.dat 06/06/2017 14:42 10,453,257 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_380ns.dat 28/06/2017 10:03 10,453,257 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_400ns.dat 28/06/2017 10:22 5,273,683 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_400ns.xlsx 01/06/2017 10:49 1,393 gromacs-mpi-double.lsf 28/06/2017 09:59 1,254 gromacs-mpi-double_2.lsf 09/06/2017 22:39 129,601,206 HILLS 28/06/2017 10:07 95,820,838 HILLS_400ns.xlsx 01/06/2017 10:50 100 job176834.err 09/06/2017 22:39 3,711 job176834.log 01/06/2017 10:50 256 job176834.machines 09/06/2017 22:39 2,525 job176834.out 05/06/2017 10:35 100 job177212.err 05/06/2017 10:39 3,581 job177212.log 05/06/2017 10:35 256 job177212.machines 05/06/2017 10:39 2,393 job177212.out 06/06/2017 14:38 100 job177359.err 06/06/2017 14:42 3,581 job177359.log 06/06/2017 14:38 256 job177359.machines 06/06/2017 14:42 2,393 job177359.out 28/06/2017 10:00 100 job180900.err 28/06/2017 10:03 3,581 job180900.log 28/06/2017 10:00 256 job180900.machines 28/06/2017 10:03 2,393 job180900.out 09/06/2017 22:39 31,845,960 md.log 01/06/2017 10:46 11,273 mdout.mdp 01/06/2017 10:45 454,610 topol_Protein2.itp 01/06/2017 10:45 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7.gro 09/06/2017 22:39 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart8.gro 01/06/2017 10:48 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart8.tpr 11/06/2017 13:37 20,272,873,764 ntt3_md50_new2.1_newbox_wat_meta_restart8.trr 01/06/2017 10:49 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 01/06/2017 10:46 1,841 nvt_meta_restart_tar.mdp 01/06/2017 10:49 919 plumed_tar_BETAALPHA_restart.dat 01/06/2017 10:45 27,274 posre_Protein.itp 01/06/2017 10:45 27,274 posre_Protein2.itp 28/06/2017 10:31 333 script_CVs_3D.m 09/06/2017 22:39 2,704,256 state.cpt 09/06/2017 22:39 2,704,256 state_prev.cpt 01/06/2017 10:45 1,029 topol.top 01/06/2017 10:45 454,608 topol_Protein.itp 48 File(s) 20,663,164,214 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart9 22/11/2018 18:19 . 22/11/2018 18:19 .. 07/07/2017 15:12 19,953,955 COLVAR 07/07/2017 15:12 9,161,212 ener.edr 10/07/2017 09:38 11,326,834 fes_450ns.fig 10/07/2017 09:22 10,596,447 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_450ns.dat 10/07/2017 09:27 5,354,844 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_450ns.xlsx 28/06/2017 10:24 1,393 gromacs-mpi-double.lsf 10/07/2017 09:17 1,254 gromacs-mpi-double_2.lsf 07/07/2017 15:12 145,801,340 HILLS 10/07/2017 09:25 107,896,609 HILLS_450ns.xlsx 28/06/2017 10:25 100 job180904.err 07/07/2017 15:12 3,655 job180904.log 28/06/2017 10:25 256 job180904.machines 07/07/2017 15:12 2,525 job180904.out 10/07/2017 09:18 100 job182605.err 10/07/2017 09:22 3,581 job182605.log 10/07/2017 09:18 256 job182605.machines 10/07/2017 09:22 2,393 job182605.out 07/07/2017 15:12 31,850,289 md.log 28/06/2017 10:09 11,273 mdout.mdp 28/06/2017 10:09 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart8.gro 07/07/2017 15:12 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart9.gro 28/06/2017 10:10 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart9.tpr 10/07/2017 09:29 20,272,873,764 ntt3_md50_new2.1_newbox_wat_meta_restart9.trr 28/06/2017 10:11 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 28/06/2017 10:09 1,841 nvt_meta_restart_tar.mdp 28/06/2017 10:11 919 plumed_tar_BETAALPHA_restart.dat 28/06/2017 10:09 27,274 posre_Protein.itp 10/07/2017 09:35 334 script_CVs_3D.m 07/07/2017 15:12 2,704,256 state.cpt 07/07/2017 15:12 2,704,256 state_prev.cpt 28/06/2017 10:09 1,029 topol.top 28/06/2017 10:09 454,608 topol_Protein.itp 28/06/2017 10:09 454,610 topol_Protein2.itp 33 File(s) 20,635,534,840 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart10 22/11/2018 18:29 . 22/11/2018 18:29 .. 19/07/2017 18:57 22,147,284 COLVAR 19/07/2017 18:57 9,161,212 ener.edr 20/07/2017 13:09 11,777,132 fes_500ns.fig 20/07/2017 11:33 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_500ns.dat 20/07/2017 11:38 5,564,474 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_500ns.xlsx 10/07/2017 09:45 1,397 gromacs-mpi-double.lsf 20/07/2017 11:28 1,255 gromacs-mpi-double_2.lsf 19/07/2017 18:57 162,001,474 HILLS 20/07/2017 11:27 82,954,459 HILLS_500ns.xlsx 10/07/2017 09:45 100 job182608.err 19/07/2017 18:57 3,598 job182608.log 10/07/2017 09:45 256 job182608.machines 19/07/2017 18:57 2,530 job182608.out 20/07/2017 11:28 100 job184345.err 20/07/2017 11:33 3,592 job184345.log 20/07/2017 11:28 256 job184345.machines 20/07/2017 11:33 2,395 job184345.out 19/07/2017 18:57 31,851,385 md.log 10/07/2017 09:42 11,273 mdout.mdp 19/07/2017 18:57 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart10.gro 10/07/2017 09:41 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart9.gro 10/07/2017 09:44 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart10.tpr 20/07/2017 13:36 20,272,873,764 ntt3_md50_new2.1_newbox_wat_meta_restart10.trr 10/07/2017 09:44 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 10/07/2017 09:41 1,841 nvt_meta_restart_tar.mdp 10/07/2017 09:44 919 plumed_tar_BETAALPHA_restart.dat 10/07/2017 09:41 27,274 posre_Protein.itp 20/07/2017 11:55 334 script_CVs_3D.m 19/07/2017 18:57 2,704,256 state.cpt 19/07/2017 18:57 2,704,256 state_prev.cpt 10/07/2017 09:41 1,029 topol.top 10/07/2017 09:41 454,608 topol_Protein.itp 10/07/2017 09:41 454,610 topol_Protein2.itp 33 File(s) 20,630,153,303 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart11 22/11/2018 18:37 . 22/11/2018 18:37 .. 04/08/2017 12:50 102,001 chi.log 02/08/2017 01:18 23,844,185 COLVAR 25/07/2017 11:51 21,699,716 COLVAR_515ns.xlsx 27/07/2017 10:49 22,021,525 COLVAR_521ns.xlsx 02/08/2017 09:53 22,050,081 COLVAR_538ns.xlsx 25/07/2017 10:02 0 D1E39D30 24/07/2017 10:38 11,781,189 fes_512.fig 25/07/2017 11:56 11,771,614 fes_515.fig 02/08/2017 09:47 11,751,640 fes_538.fig 24/07/2017 10:33 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_512ns.dat 24/07/2017 10:36 5,566,596 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_512ns.xlsx 25/07/2017 11:49 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_515ns.dat 25/07/2017 11:52 5,568,067 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_515ns.xlsx 02/08/2017 09:19 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_538ns.dat 02/08/2017 09:36 5,564,195 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_538ns.xlsx 20/07/2017 13:18 1,397 gromacs-mpi-double.lsf 02/08/2017 09:14 1,254 gromacs-mpi-double_2.lsf 02/08/2017 01:18 174,517,728 HILLS 27/07/2017 11:08 86,660,507 HILLS_521ns.xlsx 02/08/2017 09:37 75,521,088 HILLS_538ns.opj 02/08/2017 01:19 24,644,050 md.log 20/07/2017 13:16 11,273 mdout.mdp 20/07/2017 13:15 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart10.gro 20/07/2017 13:17 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart11.tpr 02/08/2017 09:20 15,663,744,096 ntt3_md50_new2.1_newbox_wat_meta_restart11.trr 02/08/2017 09:25 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart11_538ns.gro 02/08/2017 09:52 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns.gro 03/08/2017 09:34 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_nowat.gro 20/07/2017 13:17 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 20/07/2017 13:15 1,841 nvt_meta_restart_tar.mdp 04/08/2017 12:50 19,296 order.xvg 20/07/2017 13:17 919 plumed_tar_BETAALPHA_restart.dat 20/07/2017 13:15 27,274 posre_Protein.itp 04/08/2017 12:57 8,728 rama.xvg 17/08/2017 10:35 43,119 rama_538ns.xlsx 04/08/2017 10:47 364 script_CVs_3D.m 26/07/2017 14:20 272 script_CVs_3D_mesh.m 02/08/2017 01:05 2,704,256 state.cpt 02/08/2017 01:05 2,704,256 state_prev.cpt 20/07/2017 13:15 1,029 topol.top 20/07/2017 13:15 454,608 topol_Protein.itp 20/07/2017 13:15 454,610 topol_Protein2.itp 22/11/2018 18:37 Structure 42 File(s) 16,224,999,536 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. 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WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart11\Structure\GAGSGA 22/11/2018 18:37 . 22/11/2018 18:37 .. 09/08/2017 09:54 5,488,853 GAGSGAGA_ALL.jpg 09/08/2017 10:19 26,235 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_nowat_GAGSGAGA_VMD 09/08/2017 09:17 55,814 resid199to206.jpg 09/08/2017 09:16 5,462,418 resid199to206.tga 09/08/2017 09:20 46,512 resid207to214.jpg.jpg 09/08/2017 09:20 5,462,418 resid207to214.tga 09/08/2017 09:24 54,937 resid213to220.jpg 09/08/2017 09:24 5,462,418 resid213to220.tga 09/08/2017 09:27 60,377 resid219to226.jpg 09/08/2017 09:27 5,462,418 resid219to226.tga 09/08/2017 09:31 41,219 resid229to236.jpg 09/08/2017 09:30 5,462,418 resid229to236.tga 09/08/2017 09:38 60,829 resid235to242.jpg 09/08/2017 09:34 5,462,418 resid235to242.tga 09/08/2017 09:45 59,519 resid241to248.jpg 09/08/2017 09:44 5,462,418 resid241to248.tga 09/08/2017 08:38 44,227 resid47to54.jpg 09/08/2017 08:37 5,462,418 resid47to54.tga 09/08/2017 08:42 52,040 resid55to62.jpg 09/08/2017 08:41 5,462,418 resid55to62.tga 09/08/2017 08:47 53,241 resid61to68.jpg 09/08/2017 08:46 5,462,418 resid61to68.tga 09/08/2017 08:52 75,981 resid67to74.jpg 09/08/2017 08:52 5,462,418 resid67to74.tga 09/08/2017 08:59 72,858 resid77to84.jpg 09/08/2017 08:58 5,462,418 resid77to84.tga 09/08/2017 09:05 78,690 resid83to90.jpg 09/08/2017 09:04 5,462,418 resid83to90.tga 09/08/2017 09:11 76,070 resid89to96.jpg 09/08/2017 09:10 5,462,418 resid89to96.tga 30 File(s) 82,821,254 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart11\Structure\rama_matlab_tony_superfunhappytime 22/11/2018 18:37 . 22/11/2018 18:37 .. 15/08/2017 15:35 1,928,882 ala.bmp 15/08/2017 15:32 16,176 ala.fig 15/08/2017 15:36 1,928,882 gly.bmp 15/08/2017 15:36 20,522 gly.fig 15/08/2017 14:27 442 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_1_matlab_1_letter_list.txt 15/08/2017 14:21 5,468 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_1_phi.dat 15/08/2017 14:23 5,400 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_1_psi.dat 15/08/2017 14:31 73,816 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_1_results.mat 15/08/2017 14:31 1,628 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_1_results_BinByDist.txt 15/08/2017 14:31 1,628 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_1_results_nDiffConf.txt 15/08/2017 14:27 442 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_2_matlab_1_letter_list.txt 15/08/2017 14:22 5,453 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_2_phi.dat 15/08/2017 14:24 5,405 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_2_psi.dat 15/08/2017 14:31 73,329 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_2_results.mat 15/08/2017 14:31 1,628 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_2_results_BinByDist.txt 15/08/2017 14:31 1,628 ntt3_md50_new2.1_newbox_wat_meta_restart11_newmin_524ns_2_results_nDiffConf.txt 15/08/2017 15:35 6,625 PhiPsi_BatchCalcTar.m 15/08/2017 15:34 331 Untitled.m 18 File(s) 4,077,685 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart12 22/11/2018 18:39 . 22/11/2018 18:39 .. 07/08/2017 12:57 11,777,265 550ns.fig 04/08/2017 20:12 24,342,190 COLVAR 06/08/2017 09:41 22,518,048 COLVAR_550ns.xlsx 07/08/2017 09:42 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_550ns.dat 02/08/2017 10:31 1,397 gromacs-mpi-double.lsf 07/08/2017 09:35 1,254 gromacs-mpi-double_2.lsf 04/08/2017 20:12 178,201,742 HILLS 07/08/2017 14:28 77,123,357 HILLS_550ns.opj 02/08/2017 10:32 100 job186133.err 04/08/2017 20:12 3,599 job186133.log 02/08/2017 10:32 256 job186133.machines 04/08/2017 20:12 2,529 job186133.out 07/08/2017 09:37 100 job187098.err 07/08/2017 09:42 3,592 job187098.log 07/08/2017 09:37 256 job187098.machines 07/08/2017 09:42 2,394 job187098.out 04/08/2017 20:12 7,678,482 md.log 02/08/2017 09:29 11,273 mdout.mdp 04/08/2017 20:12 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart12.gro 02/08/2017 09:28 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart11_538ns.gro 02/08/2017 09:31 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart12.tpr 07/08/2017 13:08 4,868,570,564 ntt3_md50_new2.1_newbox_wat_meta_restart12.trr 02/08/2017 09:26 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 02/08/2017 09:29 1,841 nvt_meta_restart_tar.mdp 02/08/2017 09:26 919 plumed_tar_BETAALPHA_restart.dat 02/08/2017 09:28 27,274 posre_Protein.itp 04/08/2017 20:12 2,704,256 state.cpt 04/08/2017 20:12 2,703,664 state_prev.cpt 02/08/2017 09:28 1,029 topol.top 02/08/2017 09:28 454,608 topol_Protein.itp 02/08/2017 09:28 454,610 topol_Protein2.itp 31 File(s) 5,222,032,877 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart13 22/11/2018 18:47 . 22/11/2018 18:47 .. 15/08/2017 21:14 26,138,322 COLVAR 14/08/2017 07:38 23,867,834 COLVAR_582ns.xlsx 17/08/2017 11:04 24,933,332 COLVAR_590ns.xlsx 10/08/2017 07:55 5,567,629 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_564ns..xlsx 10/08/2017 07:49 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_564ns.dat 14/08/2017 08:04 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_582ns.dat 14/08/2017 08:08 5,566,786 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_582ns.xlsx 16/08/2017 17:30 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_590ns.dat 17/08/2017 12:35 5,562,286 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_590ns.xlsx 07/08/2017 13:15 1,397 gromacs-mpi-double.lsf 16/08/2017 14:09 1,254 gromacs-mpi-double_2.lsf 15/08/2017 21:14 191,414,596 HILLS 16/08/2017 16:02 82,781,404 HILLS_590ns.opj 15/08/2017 21:17 25,987,317 md.log 15/08/2017 21:17 122 job187158.err 15/08/2017 21:17 3,151 job187158.log 07/08/2017 13:17 256 job187158.machines 15/08/2017 21:17 2,596 job187158.out 10/08/2017 07:44 100 job187785.err 10/08/2017 07:49 3,592 job187785.log 10/08/2017 07:44 256 job187785.machines 10/08/2017 07:49 2,394 job187785.out 14/08/2017 07:58 100 job188479.err 14/08/2017 08:04 3,592 job188479.log 14/08/2017 07:58 256 job188479.machines 14/08/2017 08:04 2,394 job188479.out 16/08/2017 17:24 100 job189114.err 16/08/2017 17:30 3,592 job189114.log 16/08/2017 17:24 256 job189114.machines 16/08/2017 17:30 2,394 job189114.out 07/08/2017 13:11 11,273 mdout.mdp 07/08/2017 13:09 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart12.gro 17/08/2017 09:10 220,476 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart12_nowat.gro 07/08/2017 13:13 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart13.tpr 16/08/2017 15:45 16,535,303,356 ntt3_md50_new2.1_newbox_wat_meta_restart13.trr 16/08/2017 16:04 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart13_590ns.gro 16/08/2017 16:20 313,169,304 ntt3_md50_new2.1_newbox_wat_meta_restart13_nowat.trr 17/08/2017 09:18 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart13_nowat_589760ps.gro 18/08/2017 10:34 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps.gro 18/08/2017 12:32 4,447,905 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps.pdb 07/08/2017 13:14 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 07/08/2017 13:10 1,841 nvt_meta_restart_tar.mdp 07/08/2017 13:14 919 plumed_tar_BETAALPHA_restart.dat 07/08/2017 13:09 27,274 posre_Protein.itp 17/08/2017 09:25 8,734 rama.xvg 18/08/2017 14:42 25,769 rama_589760ps.xlsx 15/08/2017 21:03 2,704,256 state.cpt 15/08/2017 21:03 2,704,256 state_prev.cpt 07/08/2017 13:09 1,029 topol.top 07/08/2017 13:09 454,608 topol_Protein.itp 07/08/2017 13:09 454,610 topol_Protein2.itp 22/11/2018 18:47 estimate_error 22/11/2018 18:47 Structure_589760 51 File(s) 17,303,139,680 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. 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WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart13_minimisation\Structure_minimised_589760ps 22/11/2018 18:49 . 22/11/2018 18:49 .. 07/03/2018 11:27 85,819,368 GAGSGAGA_minimised_structure_589760ps.opj 22/11/2018 18:49 GAGSGAGA 22/11/2018 18:49 GAGSGAGA_newcolor_070318 1 File(s) 85,819,368 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart13_minimisation\Structure_minimised_589760ps\GAGSGAGA 22/11/2018 18:49 . 22/11/2018 18:49 .. 27/08/2017 07:21 2,028,947 All_GAGSGAGA.jpg 27/08/2017 07:28 2,174,185 All_GAGSGAGAandmoststablestructure.jpg 23/08/2017 08:06 5,709,479 Minimised_structure_GAGSGAGA_ALL.jpg 20/09/2018 15:26 3,442,743 Ramachandran plot.pptx 27/08/2017 11:29 557,096 Ramachandran plot_comparedtoliterature.jpg 23/08/2017 07:55 45,771 resid199to206.jpg 23/08/2017 07:46 2,676,021 resid199to206.tga 24/08/2017 09:25 2,877 resid207to210.pdb 24/08/2017 09:40 43,880 resid207to210.png 24/08/2017 10:26 442,772 resid207to210_betaturn.jpg 23/08/2017 07:55 49,068 resid207to214.jpg 23/08/2017 07:47 2,676,021 resid207to214.tga 23/08/2017 07:56 46,172 resid213to220.jpg 23/08/2017 07:48 2,676,021 resid213to220.tga 23/08/2017 07:56 82,006 resid219to226.jpg 23/08/2017 07:49 2,676,021 resid219to226.tga 23/08/2017 07:57 44,302 resid229to236.jpg 23/08/2017 07:51 2,676,021 resid229to236.tga 23/08/2017 07:57 47,871 resid235to242.jpg 23/08/2017 07:52 2,676,021 resid235to242.tga 23/08/2017 07:58 45,445 resid241to248.jpg 23/08/2017 07:52 2,676,021 resid241to248.tga 23/08/2017 07:36 41,163 resid47to54.jpg 23/08/2017 07:34 2,676,021 resid47to54.tga 23/08/2017 07:38 41,135 resid55to62.jpg 23/08/2017 07:37 2,676,021 resid55to62.tga 23/08/2017 07:53 48,558 resid61to68.jpg 23/08/2017 07:39 2,676,021 resid61to68.tga 23/08/2017 07:53 66,643 resid67to74.jpg 23/08/2017 07:40 2,676,021 resid67to74.tga 23/08/2017 07:54 65,842 resid77to84.jpg 23/08/2017 07:42 2,676,021 resid77to84.tga 23/08/2017 07:54 63,965 resid83to90.jpg 23/08/2017 07:44 2,676,021 resid83to90.tga 23/08/2017 07:55 61,236 resid89to96.jpg 23/08/2017 07:45 2,676,021 resid89to96.tga 36 File(s) 52,615,450 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. 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WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart14\estimate_error 22/11/2018 18:53 . 22/11/2018 18:53 .. 30/08/2017 09:52 42,423 COLVAR_ERROR 28/08/2017 09:10 3,916 do_block_fes.py 30/08/2017 10:08 589 err.blocks 30/08/2017 09:23 1,257 gromacs-mpi-double_2_error.lsf 30/08/2017 08:43 194,402,010 HILLS 30/08/2017 09:49 100 job192211.err 30/08/2017 09:52 37,550 job192211.log 30/08/2017 09:49 256 job192211.machines 30/08/2017 09:52 2,404 job192211.out 30/08/2017 08:50 4,057,817,764 ntt3_md50_new2.1_newbox_wat_meta_restart14.trr 30/08/2017 08:43 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 30/08/2017 10:04 20,879 phi.weight 30/08/2017 09:49 788 plumed_tar_BETAALPHA_restart_error.dat 13 File(s) 4,256,777,833 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart14\sumhills_stride 22/11/2018 18:53 . 22/11/2018 18:53 .. 29/08/2017 10:06 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat0.dat 29/08/2017 10:06 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat1.dat 29/08/2017 10:10 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat10.dat 29/08/2017 10:10 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat11.dat 29/08/2017 10:10 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat12.dat 29/08/2017 10:07 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat2.dat 29/08/2017 10:07 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat3.dat 29/08/2017 10:08 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat4.dat 29/08/2017 10:08 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat5.dat 29/08/2017 10:08 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat6.dat 29/08/2017 10:09 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat7.dat 29/08/2017 10:09 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat8.dat 29/08/2017 10:09 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat9.dat 28/08/2017 14:48 1,312 gromacs-mpi-double_2_test.lsf 29/08/2017 10:04 1,331 gromacs-mpi-double_2_test2.lsf 28/08/2017 14:26 194,402,010 HILLS 29/08/2017 10:05 100 job191935.err 29/08/2017 10:10 8,352 job191935.log 29/08/2017 10:05 256 job191935.machines 29/08/2017 10:10 2,487 job191935.out 20 File(s) 194,597,042 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart14\sumhills_stride100000_kt2.5_betasheet 22/11/2018 18:53 . 22/11/2018 18:53 .. 29/08/2017 08:41 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat0.dat 29/08/2017 08:39 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat1.dat 29/08/2017 08:42 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat10.dat 29/08/2017 08:42 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat11.dat 29/08/2017 08:42 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat12.dat 29/08/2017 08:39 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat2.dat 29/08/2017 08:40 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat3.dat 29/08/2017 08:40 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat4.dat 29/08/2017 08:40 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat5.dat 29/08/2017 08:41 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat6.dat 29/08/2017 08:41 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat7.dat 29/08/2017 08:41 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat8.dat 29/08/2017 08:42 10,393 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat9.dat 13 File(s) 135,109 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart14\sumhills_stride10000_kt2.5_alphahelix 22/11/2018 18:53 . 22/11/2018 18:53 .. 29/08/2017 10:06 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat0.dat 29/08/2017 10:06 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat1.dat 29/08/2017 10:10 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat10.dat 29/08/2017 10:10 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat11.dat 29/08/2017 10:10 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat12.dat 29/08/2017 10:07 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat2.dat 29/08/2017 10:07 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat3.dat 29/08/2017 10:08 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat4.dat 29/08/2017 10:08 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat5.dat 29/08/2017 10:08 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat6.dat 29/08/2017 10:09 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat7.dat 29/08/2017 10:09 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat8.dat 29/08/2017 10:09 13,938 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns_stride10000.dat9.dat 13 File(s) 181,194 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat 22/11/2018 19:03 . 22/11/2018 19:03 .. 28/03/2017 07:49 2,189,738 COLVAR 28/03/2017 07:49 9,161,212 ener.edr 27/03/2017 15:46 4,547,896 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_45ns.dat 27/03/2017 16:43 4,622,639 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_45ns.fig 27/03/2017 16:29 2,254,466 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_45ns.xlsx 07/08/2017 08:47 4,695,649 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_50ns.dat 21/03/2017 08:18 1,352 gromacs-mpi-double.lsf 07/08/2017 08:31 1,235 gromacs-mpi-double_2.lsf 28/03/2017 07:49 16,200,134 HILLS 21/03/2017 09:43 100 job165932.err 28/03/2017 07:49 3,540 job165932.log 21/03/2017 09:43 256 job165932.machines 28/03/2017 07:49 2,475 job165932.out 27/03/2017 15:42 100 job166913.err 27/03/2017 15:42 135,616 job166913.log 27/03/2017 15:42 256 job166913.machines 27/03/2017 15:43 2,367 job166913.out 27/03/2017 15:46 100 job166914.err 27/03/2017 15:46 3,496 job166914.log 27/03/2017 15:46 256 job166914.machines 27/03/2017 15:46 2,366 job166914.out 07/08/2017 08:46 100 job187079.err 07/08/2017 08:47 3,500 job187079.log 07/08/2017 08:46 256 job187079.machines 07/08/2017 08:47 2,365 job187079.out 28/03/2017 07:49 31,836,067 md.log 03/04/2017 17:01 11,273 mdout.mdp 07/03/2017 05:06 143,814 ntt3_md50_new2.1_newbox.gro 28/03/2017 07:49 3,884,792 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha.gro 03/04/2017 16:38 3,884,792 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_trjconv.gro 03/04/2017 17:01 27,274 posre_Protein.itp 20/03/2017 07:30 3,884,754 ntt3_md50_new2.1_newbox_wat_afternvt.gro 03/04/2017 15:39 220,476 ntt3_md50_new2.1_newbox_wat_afternvt_nowat.gro 10/04/2017 11:02 255,597 ntt3_md50_new2.1_newbox_wat_afternvt_nowat.pdb 03/04/2017 17:01 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart.tpr 21/03/2017 08:14 2,095,552 ntt3_md50_new2.1_newbox_wat_nvt.tpr 20/03/2017 15:13 3,884,792 ntt3_md50_new2.1_newbox_wat_nvt_50ns.gro 20/03/2017 15:50 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 27/03/2017 17:20 252,531 ntt3_md50_new2.1_newbox_wat_nvt_meta.pdb 03/04/2017 14:52 20,272,873,764 ntt3_md50_new2.1_newbox_wat_nvt_meta.trr 03/04/2017 16:58 1,841 nvt_meta_restart_tar.mdp 20/03/2017 17:09 911 plumed_tar_BETAALPHA.dat 03/04/2017 17:01 27,274 posre_Protein2.itp 28/03/2017 07:49 2,704,240 state.cpt 28/03/2017 07:49 2,704,240 state_prev.cpt 03/04/2017 16:59 1,029 topol.top 03/04/2017 17:01 454,608 topol_Protein.itp 03/04/2017 17:01 454,610 topol_Protein2.itp 22/11/2018 19:03 recalculate_ANTIBETARMSD 48 File(s) 20,380,009,826 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat\recalculate_ANTIBETARMSD 22/11/2018 19:03 . 22/11/2018 19:03 .. 06/09/2017 09:57 1,257 gromacs-mpi-double_2_recalculate.lsf 06/09/2017 09:50 16,200,134 HILLS 06/09/2017 09:57 100 job193210.err 06/09/2017 09:58 136,096 job193210.log 06/09/2017 09:57 256 job193210.machines 06/09/2017 10:02 2,455 job193210.out 06/09/2017 09:31 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 06/09/2017 09:50 805 plumed_tar_BETAALPHA_restart_recalculate.dat 8 File(s) 20,789,000 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_ALLFES 23/11/2018 08:57 . 23/11/2018 08:57 .. 19/08/2017 08:51 6,192,149 FES_2chains_contourplot_till600ns.jpg 07/08/2017 08:47 4,695,649 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_50ns.dat 07/08/2017 09:38 2,347,450 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_50ns.xlsx 07/08/2017 08:48 5,733,608 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_100ns.dat 07/08/2017 09:41 2,788,009 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_100ns.xlsx 07/08/2017 08:49 7,176,438 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_150ns.dat 07/08/2017 09:44 3,641,100 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_150ns.xlsx 07/08/2017 08:51 7,176,438 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_200ns.dat 07/08/2017 09:45 3,638,046 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_200ns.xlsx 07/08/2017 08:54 8,755,569 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_250ns.dat 07/08/2017 09:47 4,403,814 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_250ns.xlsx 07/08/2017 09:37 8,755,569 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_300ns.dat 07/08/2017 09:48 4,488,593 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_300ns.xlsx 07/08/2017 09:40 10,453,257 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_350ns.dat 07/08/2017 09:49 5,263,174 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_350ns.xlsx 28/06/2017 10:03 10,453,257 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_400ns.dat 07/08/2017 09:50 5,273,693 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_400ns.xlsx 10/07/2017 09:22 10,596,447 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_450ns.dat 07/08/2017 09:52 5,355,023 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_450ns.xlsx 20/07/2017 11:33 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_500ns.dat 07/08/2017 09:53 5,567,378 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_500ns.xlsx 07/08/2017 09:42 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_550ns.dat 07/08/2017 09:54 5,566,659 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_550ns.xlsx 19/08/2017 08:35 11,102,607 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns.dat 19/08/2017 08:41 5,565,740 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_600ns.xlsx 20/01/2018 14:51 2,958,431 FES_contour_ALL_WAT.jpg 07/06/2018 09:56 63,407,540 FES_contour_All_WAT.opj 21/01/2018 15:34 1,771,058 FES_structure_WAT.jpg 06/09/2017 10:46 282 script_CVs_3D.m 22/11/2018 19:03 Sum_hills_stride 29 File(s) 235,332,192 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_ALLFES\Sum_hills_stride 22/11/2018 19:03 . 22/11/2018 19:03 .. 22/11/2018 19:03 Alpha-helix 22/11/2018 19:03 Betasheet 0 File(s) 0 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_ALLFES\Sum_hills_stride\Alpha-helix 22/11/2018 19:03 . 22/11/2018 19:03 .. 29/08/2017 11:01 1,752,707 Sumhills_all_alphahelix.jpg 29/08/2017 10:51 1,050,934 Sumhills_stride_alphahelix.jpg 29/08/2017 10:43 72,879 sum_hills_stride_alphahelix.xlsx 29/08/2017 11:01 582,790 Sum_hills_stride_helix.opj 4 File(s) 3,459,310 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_ALLFES\Sum_hills_stride\Betasheet 22/11/2018 19:03 . 22/11/2018 19:03 .. 29/08/2017 10:58 1,806,826 Sumhills_all_betasheet.jpg 29/08/2017 10:52 1,089,551 Sumhills_stride_betasheet.jpg 29/08/2017 11:01 538,484 Sum_hills_stride_betasheet.opj 29/08/2017 10:00 213,287 sum_hills_stride_betasheet.xlsx 4 File(s) 3,648,148 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart 22/11/2018 19:23 . 22/11/2018 19:23 .. 06/06/2017 16:26 198,126 85ns.png 06/06/2017 16:24 5,462,418 85ns.tga 11/04/2017 02:04 4,411,830 COLVAR 11/04/2017 02:04 9,161,212 ener.edr 07/08/2017 08:48 5,733,608 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_100ns.dat 10/04/2017 10:11 5,138,908 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_95ns.dat 10/04/2017 10:15 2,581,875 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_95ns.xlsx 03/04/2017 17:06 1,389 gromacs-mpi-double.lsf 07/08/2017 08:35 1,252 gromacs-mpi-double_2.lsf 11/04/2017 02:04 32,400,268 HILLS 03/04/2017 17:06 100 job167797.err 11/04/2017 02:04 3,564 job167797.log 03/04/2017 17:06 256 job167797.machines 11/04/2017 02:04 2,520 job167797.out 10/04/2017 10:10 100 job168769.err 10/04/2017 10:11 3,572 job168769.log 10/04/2017 10:10 256 job168769.machines 10/04/2017 10:11 2,390 job168769.out 28/04/2017 13:22 100 job171376.err 28/04/2017 13:22 256 job171376.machines 28/04/2017 13:24 2,392 job171376.out 07/08/2017 08:47 100 job187081.err 07/08/2017 08:48 3,574 job187081.log 07/08/2017 08:47 256 job187081.machines 07/08/2017 08:48 2,390 job187081.out 11/04/2017 02:04 31,839,054 md.log 11/04/2017 02:04 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart.gro 20/04/2017 09:45 220,476 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart_nowat.gro 03/04/2017 17:03 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart.tpr 11/04/2017 10:24 20,272,873,764 ntt3_md50_new2.1_newbox_wat_meta_restart.trr 20/04/2017 08:23 2,599,059,456 ntt3_md50_new2.1_newbox_wat_meta_restart2.trr 11/04/2017 10:30 252,531 ntt3_md50_new2.1_newbox_wat_meta_restart_100ns.pdb 06/06/2017 16:19 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart_85ns.gro 07/04/2017 11:57 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart_lastframe.gro 07/04/2017 12:01 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart_lastframe2.gro 07/04/2017 14:18 252,531 ntt3_md50_new2.1_newbox_wat_meta_restart_lastframe2.pdb 09/04/2017 15:40 252,531 ntt3_md50_new2.1_newbox_wat_meta_restart_min_85ns.pdb 09/04/2017 16:42 28,133 ntt3_md50_new2.1_newbox_wat_meta_restart_min_85ns_vmd 03/04/2017 17:03 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 27/03/2017 17:20 252,531 ntt3_md50_new2.1_newbox_wat_nvt_meta.pdb 28/03/2017 07:49 20,272,873,764 ntt3_md50_new2.1_newbox_wat_nvt_meta.trr 03/04/2017 15:42 383,956,776 ntt3_md50_new2.1_newbox_wat_nvt_meta_reduced.trr 03/04/2017 15:34 38,464,776 ntt3_md50_new2.1_newbox_wat_nvt_meta_reduced2.trr 03/04/2017 17:04 919 plumed_tar_BETAALPHA_restart.dat 07/04/2017 11:52 27,274 posre_Protein.itp 07/04/2017 11:52 27,274 posre_Protein2.itp 11/04/2017 02:04 2,704,252 state.cpt 11/04/2017 02:04 2,704,252 state_prev.cpt 07/04/2017 11:52 1,029 topol.top 07/04/2017 11:52 454,608 topol_Protein.itp 07/04/2017 11:52 454,610 topol_Protein2.itp 51 File(s) 43,682,933,566 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart2 22/11/2018 19:30 . 22/11/2018 19:30 .. 17/04/2017 01:40 6,009,943 COLVAR 17/04/2017 01:41 6,630,304 ener.edr 19/04/2017 10:40 177,942 fes_136ns.png 19/04/2017 08:33 6,832,312 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart2_136ns.dat 19/04/2017 10:41 2,770,428 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart2_136ns.opj 19/04/2017 08:42 3,384,122 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart2_136ns.xlsx 11/04/2017 10:40 1,393 gromacs-mpi-double.lsf 19/04/2017 08:32 1,255 gromacs-mpi-double_2.lsf 17/04/2017 01:40 44,122,722 HILLS 11/04/2017 10:40 100 job168939.err 11/04/2017 10:40 2,846 job168939.log 11/04/2017 10:40 256 job168939.machines 17/04/2017 01:43 2,594 job168939.out 19/04/2017 08:32 100 job169797.err 19/04/2017 08:33 3,583 job169797.log 19/04/2017 08:32 256 job169797.machines 19/04/2017 08:33 2,394 job169797.out 17/04/2017 01:41 23,047,879 md.log 11/04/2017 10:36 11,273 mdout.mdp 11/04/2017 10:35 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart.gro 20/04/2017 09:45 220,476 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart_nowat.gro 11/04/2017 10:36 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart2.tpr 19/04/2017 08:44 14,670,571,916 ntt3_md50_new2.1_newbox_wat_meta_restart2.trr 19/04/2017 10:56 252,531 ntt3_md50_new2.1_newbox_wat_meta_restart2_128712.pdb 19/04/2017 10:58 252,531 ntt3_md50_new2.1_newbox_wat_meta_restart2_136170.pdb 19/04/2017 08:55 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart2_30000.gro 26/04/2017 14:42 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart2_30000_nowat.gro 20/04/2017 09:41 277,852,344 ntt3_md50_new2.1_newbox_wat_meta_restart2_nowat.trr 11/04/2017 10:38 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 11/04/2017 10:35 1,841 nvt_meta_restart_tar.mdp 11/04/2017 10:38 919 plumed_tar_BETAALPHA_restart.dat 11/04/2017 10:35 27,274 posre_Protein.itp 11/04/2017 10:35 27,274 posre_Protein2.itp 17/04/2017 01:41 2,704,256 state.cpt 17/04/2017 01:41 2,704,256 state_prev.cpt 11/04/2017 10:35 1,029 topol.top 11/04/2017 10:35 454,608 topol_Protein.itp 11/04/2017 10:35 454,610 topol_Protein2.itp 38 File(s) 15,063,091,716 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart3 22/11/2018 19:32 . 22/11/2018 19:32 .. 20/04/2017 11:00 3,044 #ener.edr.1# 20/04/2017 11:00 614,340 #traj_comp.xtc.1# 21/04/2017 22:56 6,172,918 COLVAR 21/04/2017 22:56 1,833,212 ener.edr 20/04/2017 11:08 1,393 gromacs-mpi-double.lsf 21/04/2017 22:56 45,360,536 HILLS 25/04/2017 09:39 17,892,470 HILLS_140ns.xlsx 20/04/2017 11:10 100 job169975.err 21/04/2017 22:56 3,705 job169975.log 20/04/2017 11:10 256 job169975.machines 21/04/2017 22:56 2,524 job169975.out 21/04/2017 22:56 6,402,954 md.log 20/04/2017 11:08 11,273 mdout.mdp 21/04/2017 22:56 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart3.gro 19/04/2017 08:56 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart2_30000.gro 26/04/2017 14:42 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart2_30000_nowat.gro 20/04/2017 11:08 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart3.tpr 25/04/2017 09:33 4,057,817,764 ntt3_md50_new2.1_newbox_wat_meta_restart3.trr 26/04/2017 14:41 76,852,776 ntt3_md50_new2.1_newbox_wat_meta_restart3_nowat.trr 19/04/2017 08:59 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 20/04/2017 11:08 1,841 nvt_meta_restart_tar.mdp 19/04/2017 08:59 919 plumed_tar_BETAALPHA_restart.dat 19/04/2017 08:56 27,274 posre_Protein.itp 19/04/2017 08:56 27,274 posre_Protein2.itp 21/04/2017 22:56 2,704,256 state.cpt 21/04/2017 22:56 2,704,256 state_prev.cpt 19/04/2017 08:56 1,029 topol.top 19/04/2017 08:56 454,608 topol_Protein.itp 19/04/2017 08:56 454,610 topol_Protein2.itp 29 File(s) 4,233,909,481 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart4 22/11/2018 19:52 . 22/11/2018 19:52 .. 27/04/2017 09:25 0 307F2910 03/05/2017 17:46 8,571,069 COLVAR 03/05/2017 17:47 9,819,816 ener.edr 07/08/2017 08:49 7,176,438 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_150ns.dat 28/04/2017 13:26 7,176,438 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_160ns.dat 28/04/2017 13:28 3,639,763 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_160ns.xlsx 25/04/2017 09:47 1,393 gromacs-mpi-double.lsf 07/08/2017 08:42 1,259 gromacs-mpi-double_2.lsf 03/05/2017 17:46 62,723,830 HILLS 07/08/2017 08:41 48,600,670 HILLS_150ns 28/04/2017 13:27 38,397,910 HILLS_160ns.xlsx 03/05/2017 09:10 24,446,091 HILLS_191ns.xlsx 03/05/2017 17:47 122 job170777.err 03/05/2017 17:47 3,144 job170777.log 25/04/2017 09:47 256 job170777.machines 03/05/2017 17:47 2,591 job170777.out 28/04/2017 13:24 3,581 job171376.log 28/04/2017 13:24 100 job171377.err 28/04/2017 13:26 3,581 job171377.log 28/04/2017 13:24 256 job171377.machines 28/04/2017 13:26 2,393 job171377.out 30/04/2017 09:29 100 job171467.err 30/04/2017 09:30 3,581 job171467.log 30/04/2017 09:29 256 job171467.machines 30/04/2017 09:30 2,393 job171467.out 07/08/2017 08:48 100 job187082.err 07/08/2017 08:49 3,611 job187082.log 07/08/2017 08:48 256 job187082.machines 07/08/2017 08:49 2,398 job187082.out 03/05/2017 17:47 34,121,056 md.log 25/04/2017 09:42 11,273 mdout.mdp 25/04/2017 09:42 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart3.gro 25/04/2017 09:40 1,029 topol.top 02/10/2017 12:45 20,112,010,604 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_newbox_3582ACT_3327WAT_meta_restart4.trr 25/04/2017 09:44 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart4.tpr 04/05/2017 09:02 21,728,175,040 ntt3_md50_new2.1_newbox_wat_meta_restart4.trr 30/04/2017 10:29 252,531 ntt3_md50_new2.1_newbox_wat_meta_restart4_172156ns.pdb 04/05/2017 09:08 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart4_193ns.gro 25/04/2017 09:45 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 25/04/2017 09:41 1,841 nvt_meta_restart_tar.mdp 25/04/2017 09:45 919 plumed_tar_BETAALPHA_restart.dat 25/04/2017 09:40 27,274 posre_Protein.itp 25/04/2017 09:40 27,274 posre_Protein2.itp 28/04/2017 13:31 333 script_CVs_3D.m 03/05/2017 17:33 2,704,256 state.cpt 03/05/2017 17:33 2,704,256 state_prev.cpt 25/04/2017 09:40 454,608 topol_Protein.itp 25/04/2017 09:40 454,610 topol_Protein2.itp 48 File(s) 42,105,873,971 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart5 22/11/2018 20:03 . 22/11/2018 20:03 .. 06/06/2017 16:01 245,011 220ns_min.png 06/06/2017 15:51 5,462,418 220ns_min.tga 06/06/2017 16:03 275,869 246ns.png 06/06/2017 15:42 5,462,418 246ns.tga 13/05/2017 15:17 11,088,533 COLVAR 24/05/2017 13:20 8,980,853 COLVAR_221ns.xlsx 24/05/2017 11:54 45,346,816 core.430 13/05/2017 15:17 10,443,612 ener.edr 08/05/2017 14:19 7,562,813 FES_218ns.fig 24/05/2017 12:18 7,567,018 FES_221ns_smallhill.fig 07/08/2017 08:51 7,176,438 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_200ns.dat 08/05/2017 13:20 7,176,438 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_218ns.dat 08/05/2017 14:01 3,636,919 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_218ns.xlsx 24/05/2017 11:57 7,176,438 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_221ns_smallhill.dat 24/05/2017 12:00 3,639,168 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_221ns_smallhill.xlsx 07/08/2017 08:54 8,755,569 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_250ns.dat 04/05/2017 09:18 1,393 gromacs-mpi-double.lsf 07/08/2017 08:49 1,253 gromacs-mpi-double_2.1.lsf 07/08/2017 08:47 1,259 gromacs-mpi-double_2.lsf 24/05/2017 11:45 1,274 gromacs-mpi-double_2_smallhill.lsf 19/05/2017 14:19 1,204 gromacs-mpi-double_reweighted.lsf 13/05/2017 15:17 81,000,804 HILLS 07/08/2017 08:47 64,800,804 HILLS_200ns 08/05/2017 12:47 36,099,227 HILLS_218ns.xlsx 09/05/2017 08:50 28,554,947 HILLS_223ns.xlsx 10/05/2017 09:05 37,989,604 HILLS_229ns.xlsx 11/05/2017 09:34 56,377,618 HILLS_335ns.xlsx 24/05/2017 11:44 71,604,804 HILLS_smallhill 04/05/2017 09:21 100 job171967.err 13/05/2017 15:17 3,590 job171967.log 04/05/2017 09:21 256 job171967.machines 13/05/2017 15:17 2,525 job171967.out 08/05/2017 13:17 100 job172801.err 08/05/2017 13:20 3,581 job172801.log 08/05/2017 13:17 256 job172801.machines 08/05/2017 13:20 2,393 job172801.out 09/05/2017 12:31 100 job173001.err 09/05/2017 12:32 7,512 job173001.log 09/05/2017 12:31 256 job173001.machines 09/05/2017 12:49 2,444 job173001.out 10/05/2017 09:36 100 job173129.err 10/05/2017 09:39 147,545 job173129.log 10/05/2017 09:36 256 job173129.machines 10/05/2017 09:39 2,417 job173129.out 24/05/2017 11:55 100 job175429.err 24/05/2017 11:57 3,651 job175429.log 24/05/2017 11:55 256 job175429.machines 24/05/2017 11:57 2,413 job175429.out 07/08/2017 08:49 100 job187084.err 07/08/2017 08:51 3,611 job187084.log 07/08/2017 08:49 256 job187084.machines 07/08/2017 08:51 2,398 job187084.out 07/08/2017 08:51 100 job187085.err 07/08/2017 08:54 3,581 job187085.log 07/08/2017 08:51 256 job187085.machines 07/08/2017 08:54 2,392 job187085.out 13/05/2017 15:17 36,295,559 md.log 04/05/2017 09:14 11,273 mdout.mdp 13/05/2017 15:17 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart5.gro 04/05/2017 09:12 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart4_193ns.gro 11/05/2017 09:37 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart4_193ns_nowat.gro 08/05/2017 14:28 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart5.gro 04/05/2017 09:16 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart5.tpr 22/05/2017 10:38 23,110,508,564 ntt3_md50_new2.1_newbox_wat_meta_restart5.trr 06/06/2017 15:51 252,531 ntt3_md50_new2.1_newbox_wat_meta_restart5_220ns_minnew_nowat.pdb 06/06/2017 15:31 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart5_220ns_test.gro 02/08/2017 14:21 24,950 ntt3_md50_new2.1_newbox_wat_meta_restart5_241ns_helix55 02/08/2017 14:14 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart5_241ns_helix55.gro 08/08/2017 15:03 174,977 ntt3_md50_new2.1_newbox_wat_meta_restart5_241ns_helix55.jpg 08/08/2017 15:02 5,462,418 ntt3_md50_new2.1_newbox_wat_meta_restart5_241ns_helix55.tga 08/08/2017 15:16 22,288 ntt3_md50_new2.1_newbox_wat_meta_restart5_241ns_helix55_vmd 06/06/2017 15:30 220,478 ntt3_md50_new2.1_newbox_wat_meta_restart5_246.gro 24/05/2017 13:28 4,447,905 ntt3_md50_new2.1_newbox_wat_meta_restart5_minimum_220ns.pdb 24/05/2017 13:33 252,531 ntt3_md50_new2.1_newbox_wat_meta_restart5_minimum_220ns_nowat.pdb 11/05/2017 09:13 329,292,264 ntt3_md50_new2.1_newbox_wat_meta_restart5_nowat.trr 11/05/2017 10:08 329,292,264 ntt3_md50_new2.1_newbox_wat_meta_restart5_nowat_pbc.trr 18/08/2017 11:07 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55.gro 04/05/2017 09:17 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 04/05/2017 09:14 1,841 nvt_meta_restart_tar.mdp 19/05/2017 14:22 894 plumed_reweighted.dat 04/05/2017 09:07 919 plumed_tar_BETAALPHA_restart.dat 04/05/2017 09:03 27,274 posre_Protein.itp 04/05/2017 09:03 27,274 posre_Protein2.itp 24/05/2017 12:04 343 script_CVs_3D.m 24/05/2017 14:11 105,080 Silk structure_globalminimum_at220ns.png 24/05/2017 14:09 177,074 Silk structure_globalminimum_at220ns.tga 24/05/2017 14:37 22,371 Silk structure_globalminimum_at220ns.vmd 13/05/2017 15:17 2,704,256 state.cpt 13/05/2017 15:17 2,704,256 state_prev.cpt 04/05/2017 09:03 1,029 topol.top 04/05/2017 09:03 454,608 topol_Protein.itp 04/05/2017 09:03 454,610 topol_Protein2.itp 22/11/2018 20:03 Convergence_test 22/11/2018 20:03 reweighted 92 File(s) 24,358,673,273 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart5\Convergence_test 22/11/2018 20:03 . 22/11/2018 20:03 .. 25/05/2017 13:13 1,287 gromacs-mpi-double_convergence.lsf 1 File(s) 1,287 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart5\reweighted 22/11/2018 20:03 . 22/11/2018 20:03 .. 19/05/2017 14:36 312 BIAS 19/05/2017 14:26 1,217 gromacs-mpi-double_reweighted.lsf 19/05/2017 14:23 81,000,804 HILLS 19/05/2017 14:32 100 job174753.err 19/05/2017 14:36 36,237 job174753.log 19/05/2017 14:32 256 job174753.machines 19/05/2017 14:36 2,369 job174753.out 19/05/2017 14:24 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 19/05/2017 14:32 889 plumed_reweighted.dat 19/05/2017 14:23 2,333,811,740 traj_comp.xtc 10 File(s) 2,419,301,821 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart5_minimisation 22/11/2018 20:05 . 22/11/2018 20:05 .. 18/08/2017 10:52 2,919 em1.mdp 19/08/2017 08:23 9,956 ener.edr 19/08/2017 08:23 36,007 md.log 19/08/2017 08:05 11,238 mdout.mdp 18/08/2017 11:07 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55.gro 19/08/2017 08:05 2,126,312 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_em.tpr 19/08/2017 08:23 62,160,720 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_em.trr 19/08/2017 08:23 2,533,554 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised.gro 07/03/2018 09:47 237,676 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised.jpg 07/03/2018 09:44 5,462,418 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised.tga 07/03/2018 09:43 22,521 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised.vmd 18/08/2017 10:51 27,274 posre_Protein.itp 18/08/2017 10:51 27,274 posre_Protein2.itp 19/08/2017 08:34 8,820 rama.xvg 21/08/2017 12:58 22,204 rama_helix55.xlsx 18/08/2017 10:51 1,029 topol.top 18/08/2017 10:51 454,608 topol_Protein.itp 18/08/2017 10:51 454,610 topol_Protein2.itp 22/11/2018 20:05 amber12sb.ff 18 File(s) 77,483,932 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart5_minimisation\amber12sb.ff 22/11/2018 20:05 . 22/11/2018 20:05 .. 18/08/2017 10:52 2,591 aminoacids.arn 18/08/2017 10:52 10 aminoacids.c.tdb 18/08/2017 10:52 8,884 aminoacids.hdb 18/08/2017 10:52 10 aminoacids.n.tdb 18/08/2017 10:52 849 aminoacids.r2b 18/08/2017 10:52 80,213 aminoacids.rtp 18/08/2017 10:52 5,207 aminoacids.vsd 18/08/2017 10:52 4,362 atomtypes.atp 18/08/2017 10:52 116 dna.arn 18/08/2017 10:52 3,104 dna.hdb 18/08/2017 10:52 145 dna.r2b 18/08/2017 10:52 29,892 dna.rtp 18/08/2017 10:52 55,135 dox_GMX1.itp 18/08/2017 10:52 67,494 ffbonded.itp 18/08/2017 10:52 5,945 ffnonbonded.itp 18/08/2017 10:52 718 forcefield.doc 18/08/2017 10:52 947 forcefield.itp 18/08/2017 10:52 2,202 gbsa.itp 18/08/2017 10:52 2,164 ions.itp 18/08/2017 10:52 661 Makefile.am 18/08/2017 10:52 12,694 Makefile.in 18/08/2017 10:52 116 rna.arn 18/08/2017 10:52 4,104 rna.hdb 18/08/2017 10:52 145 rna.r2b 18/08/2017 10:52 30,277 rna.rtp 18/08/2017 10:52 746 spc.itp 18/08/2017 10:52 746 spce.itp 18/08/2017 10:52 802 tip3p.itp 18/08/2017 10:52 1,261 tip4p.itp 18/08/2017 10:52 1,317 tip4pew.itp 18/08/2017 10:52 1,870 tip5p.itp 18/08/2017 10:52 1,250 urea.itp 18/08/2017 10:52 214 watermodels.dat 33 File(s) 326,191 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart6 22/11/2018 20:14 . 22/11/2018 20:14 .. 06/06/2017 16:16 227,232 254ns.png 06/06/2017 16:12 5,462,418 254ns.tga 21/05/2017 23:27 13,166,640 COLVAR 24/05/2017 13:06 12,109,993 COLVAR_296ns.xlsx 24/05/2017 12:59 719,225 Compare free enery landscape at 221 ns and 296 ns.pptx 24/05/2017 12:32 29,776,130 CVs and Hill over simulation time_296ns.opj 24/05/2017 12:30 1,436,609 CVs over simulation time.jpg 21/05/2017 23:26 8,559,400 ener.edr 19/05/2017 15:13 9,269,927 fes_281ns.fig 24/05/2017 12:16 9,473,207 fes_296ns.fig 19/05/2017 15:02 8,755,569 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_281ns.dat 19/05/2017 15:06 4,456,208 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_281ns.xlsx 24/05/2017 11:56 8,755,569 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_296ns.dat 24/05/2017 12:01 4,488,928 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_296ns.xlsx 19/05/2017 15:02 2,392 job174754.out 14/05/2017 09:44 1,393 gromacs-mpi-double.lsf 19/05/2017 14:59 1,253 gromacs-mpi-double_2.lsf 24/05/2017 11:53 1,260 gromacs-mpi-double_2_HILLS296.lsf 24/05/2017 12:31 946,188 Hill Height over simulation time.jpg 21/05/2017 23:27 96,138,218 HILLS 18/05/2017 21:31 64,535,641 HILLS_270ns.xlsx 24/05/2017 11:51 95,904,938 HILLS_296ns 22/05/2017 10:35 71,009,511 HILLS_296ns.xlsx 14/05/2017 09:46 100 job173571.err 21/05/2017 23:27 3,875 job173571.log 14/05/2017 09:46 256 job173571.machines 21/05/2017 23:28 2,530 job173571.out 19/05/2017 14:59 100 job174754.err 19/05/2017 15:02 3,579 job174754.log 19/05/2017 14:59 256 job174754.machines 24/05/2017 11:53 100 job175428.err 24/05/2017 11:56 3,611 job175428.log 24/05/2017 11:53 256 job175428.machines 24/05/2017 11:56 2,399 job175428.out 21/05/2017 23:27 29,749,014 md.log 14/05/2017 09:39 11,273 mdout.mdp 14/05/2017 09:38 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart5.gro 07/03/2017 05:23 2,533,554 ntt3_md50_new2.1_newbox_wat_b4npt.gro 14/05/2017 09:42 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart6.tpr 22/05/2017 10:49 18,941,476,864 ntt3_md50_new2.1_newbox_wat_meta_restart6.trr 06/06/2017 16:06 220,477 ntt3_md50_new2.1_newbox_wat_meta_restart6_254ns.gro 22/05/2017 10:53 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart6_lastframe296ns.gro 14/05/2017 09:43 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 14/05/2017 09:39 1,841 nvt_meta_restart_tar.mdp 22/05/2017 10:52 919 plumed_tar_BETAALPHA_restart.dat 14/05/2017 09:38 27,274 posre_Protein.itp 14/05/2017 09:38 27,274 posre_Protein2.itp 24/05/2017 12:07 333 script_CVs_3D.m 21/05/2017 23:17 2,704,256 state.cpt 21/05/2017 23:17 2,704,256 state_prev.cpt 14/05/2017 09:38 1,029 topol.top 14/05/2017 09:38 454,608 topol_Protein.itp 14/05/2017 09:38 454,610 topol_Protein2.itp 22/11/2018 20:14 convergence_test 53 File(s) 19,439,926,164 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart6\convergence_test 22/11/2018 20:14 . 22/11/2018 20:14 .. 25/05/2017 13:57 1,299 gromacs-mpi-double_convergence.lsf 1 File(s) 1,299 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart7 22/11/2018 20:24 . 22/11/2018 20:24 .. 31/05/2017 12:03 15,524,402 COLVAR 31/05/2017 12:03 9,894,012 ener.edr 26/05/2017 10:57 9,900,791 fes_319ns.fig 30/05/2017 11:06 10,351,304 fes_343ns.fig 07/08/2017 09:37 8,755,569 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_300ns.dat 26/05/2017 09:10 9,155,025 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_319ns.dat 26/05/2017 10:52 4,681,999 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_319ns.xlsx 30/05/2017 10:47 9,654,345 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_343ns.dat 30/05/2017 11:01 4,926,047 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_343ns.xlsx 07/08/2017 09:40 10,453,257 fes_BETAALPHA_ntt3_md50_new2.1_newbox_wat_restart_350ns.dat 22/05/2017 11:06 1,393 gromacs-mpi-double.lsf 07/08/2017 09:30 1,253 gromacs-mpi-double_2.lsf 07/08/2017 09:29 1,259 gromacs-mpi-double_2_300ns.lsf 31/05/2017 12:03 113,401,072 HILLS 07/08/2017 09:28 97,201,072 HILLS_300ns 26/05/2017 10:51 76,470,153 HILLS_319ns.xlsx 22/05/2017 11:23 100 job175021.err 31/05/2017 12:03 3,567 job175021.log 22/05/2017 11:23 256 job175021.machines 31/05/2017 12:04 2,525 job175021.out 26/05/2017 09:07 100 job175853.err 26/05/2017 09:10 3,581 job175853.log 26/05/2017 09:07 256 job175853.machines 26/05/2017 09:10 2,393 job175853.out 30/05/2017 10:37 100 job176518.err 30/05/2017 10:47 3,581 job176518.log 30/05/2017 10:37 256 job176518.machines 30/05/2017 10:47 2,393 job176518.out 07/08/2017 09:34 100 job187093.err 07/08/2017 09:37 3,611 job187093.log 07/08/2017 09:34 256 job187093.machines 07/08/2017 09:37 2,398 job187093.out 07/08/2017 09:35 100 job187094.err 07/08/2017 09:40 3,581 job187094.log 07/08/2017 09:35 256 job187094.machines 07/08/2017 09:41 2,392 job187094.out 31/05/2017 12:03 34,389,217 md.log 22/05/2017 10:57 11,273 mdout.mdp 31/05/2017 12:03 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7.gro 02/08/2017 14:22 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45.gro 08/08/2017 14:59 23,590 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_vmd 22/05/2017 10:56 3,884,792 ntt3_md50_new2.1_newbox_wat_meta_restart6_lastframe296ns.gro 22/05/2017 10:58 2,126,228 ntt3_md50_new2.1_newbox_wat_meta_restart7.tpr 01/06/2017 10:44 21,894,379,364 ntt3_md50_new2.1_newbox_wat_meta_restart7.trr 22/05/2017 10:52 4,447,897 ntt3_md50_new2.1_newbox_wat_nvt_50ns.pdb 22/05/2017 10:57 1,841 nvt_meta_restart_tar.mdp 22/05/2017 10:52 919 plumed_tar_BETAALPHA_restart.dat 22/05/2017 10:56 27,274 posre_Protein.itp 22/05/2017 10:56 27,274 posre_Protein2.itp 30/05/2017 11:04 333 script_CVs_3D.m 31/05/2017 12:03 2,704,256 state.cpt 31/05/2017 12:03 2,704,256 state_prev.cpt 22/05/2017 10:56 1,029 topol.top 22/05/2017 10:56 454,608 topol_Protein.itp 22/05/2017 10:56 454,610 topol_Protein2.itp 22/11/2018 20:24 Structure_restart7 55 File(s) 22,333,813,024 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart7\Structure_restart7 22/11/2018 20:24 . 22/11/2018 20:24 .. 02/08/2017 14:27 26,248 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45 02/08/2017 14:22 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45.gro 08/08/2017 14:57 208,995 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45.jpg 08/08/2017 14:56 5,462,418 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45.tga 09/08/2017 10:47 26,323 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_GAGSGAGA_vmd 11/08/2017 07:38 253,677 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_nowat.pdb 22/11/2018 20:24 GAGSGAGA 6 File(s) 9,862,415 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart7\Structure_restart7\GAGSGAGA 22/11/2018 20:24 . 22/11/2018 20:24 .. 09/08/2017 11:12 35,494 resid199to206.jpg 09/08/2017 11:11 5,462,418 resid199to206.tga 09/08/2017 11:14 48,003 resid207to214.jpg 09/08/2017 11:13 5,462,418 resid207to214.tga 09/08/2017 11:22 67,138 resid213to220.jpg 09/08/2017 11:21 5,462,418 resid213to220.tga 09/08/2017 11:24 34,230 resid219to226.jpg 09/08/2017 11:23 5,462,418 resid219to226.tga 09/08/2017 11:25 34,244 resid229to236.jpg 09/08/2017 11:25 5,462,418 resid229to236.tga 09/08/2017 11:27 45,017 resid235to242.jpg 09/08/2017 11:27 5,462,418 resid235to242.tga 09/08/2017 11:29 72,223 resid241to248.jpg 09/08/2017 11:29 5,462,418 resid241to248.tga 09/08/2017 10:50 62,607 resid47to54.jpg 09/08/2017 10:49 5,462,418 resid47to54.tga 09/08/2017 10:54 51,955 resid55to62.jpg 09/08/2017 10:53 5,462,418 resid55to62.tga 09/08/2017 11:00 52,582 resid61to68.jpg 09/08/2017 10:59 5,462,418 resid61to68.tga 09/08/2017 11:02 47,991 resid67to74.jpg 09/08/2017 11:02 5,462,418 resid67to74.tga 09/08/2017 11:05 48,190 resid77to84.jpg 09/08/2017 11:04 5,462,418 resid77to84.tga 09/08/2017 11:07 59,908 resid83to90.jpg 09/08/2017 11:07 5,462,418 resid83to90.tga 09/08/2017 11:10 54,046 resid89to96.jpg 09/08/2017 11:09 5,462,418 resid89to96.tga 09/08/2017 11:43 5,430,677 Structure_GAGSGAGA_ALL.jpg 17/08/2017 11:03 16,463,378 Structure_GAGSGAGA_ALL.opj 30 File(s) 99,081,535 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart7_minimisation 22/11/2018 20:24 . 22/11/2018 20:24 .. 18/08/2017 10:51 2,919 em1.mdp 19/08/2017 08:40 8,976 ener.edr 19/08/2017 08:40 33,752 md.log 19/08/2017 08:23 11,238 mdout.mdp 18/08/2017 10:50 3,884,754 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45.gro 19/08/2017 08:23 2,126,312 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_em.tpr 19/08/2017 08:40 55,404,120 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_em.trr 19/08/2017 08:40 2,533,554 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised.gro 30/08/2017 16:05 253,677 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat.pdb 07/03/2018 09:52 325,938 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped.jpg 14/02/2018 14:27 255,597 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped.pdb 07/03/2018 09:50 5,462,418 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped.tga 07/03/2018 09:50 22,537 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped.vmd 18/08/2017 10:50 27,274 posre_Protein.itp 18/08/2017 10:50 27,274 posre_Protein2.itp 19/08/2017 08:52 8,767 rama.xvg 21/08/2017 12:59 23,609 rama_beta45.xlsx 18/08/2017 10:50 1,029 topol.top 18/08/2017 10:50 454,608 topol_Protein.itp 18/08/2017 10:50 454,610 topol_Protein2.itp 22/11/2018 20:24 amber12sb.ff 22/11/2018 20:24 Structure_minimised_beta45 20 File(s) 71,322,963 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart7_minimisation\amber12sb.ff 22/11/2018 20:24 . 22/11/2018 20:24 .. 18/08/2017 10:52 2,591 aminoacids.arn 18/08/2017 10:52 10 aminoacids.c.tdb 18/08/2017 10:52 8,884 aminoacids.hdb 18/08/2017 10:52 10 aminoacids.n.tdb 18/08/2017 10:52 849 aminoacids.r2b 18/08/2017 10:52 80,213 aminoacids.rtp 18/08/2017 10:52 5,207 aminoacids.vsd 18/08/2017 10:52 4,362 atomtypes.atp 18/08/2017 10:52 116 dna.arn 18/08/2017 10:52 3,104 dna.hdb 18/08/2017 10:52 145 dna.r2b 18/08/2017 10:52 29,892 dna.rtp 18/08/2017 10:52 55,135 dox_GMX1.itp 18/08/2017 10:52 67,494 ffbonded.itp 18/08/2017 10:52 5,945 ffnonbonded.itp 18/08/2017 10:52 718 forcefield.doc 18/08/2017 10:52 947 forcefield.itp 18/08/2017 10:52 2,202 gbsa.itp 18/08/2017 10:52 2,164 ions.itp 18/08/2017 10:52 661 Makefile.am 18/08/2017 10:52 12,694 Makefile.in 18/08/2017 10:52 116 rna.arn 18/08/2017 10:52 4,104 rna.hdb 18/08/2017 10:52 145 rna.r2b 18/08/2017 10:52 30,277 rna.rtp 18/08/2017 10:52 746 spc.itp 18/08/2017 10:52 746 spce.itp 18/08/2017 10:52 802 tip3p.itp 18/08/2017 10:52 1,261 tip4p.itp 18/08/2017 10:52 1,317 tip4pew.itp 18/08/2017 10:52 1,870 tip5p.itp 18/08/2017 10:52 1,250 urea.itp 18/08/2017 10:52 214 watermodels.dat 33 File(s) 326,191 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart7_minimisation\Structure_minimised_beta45 22/11/2018 20:24 . 22/11/2018 20:24 .. 23/08/2017 10:03 303,171 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised.jpg 23/08/2017 10:02 5,462,418 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised.tga 22/11/2018 20:24 GAGSGAGA 2 File(s) 5,765,589 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\2. WT-metadynamics\extended_silk_newfromjeime2.1_wat_restart7_minimisation\Structure_minimised_beta45\GAGSGAGA 22/11/2018 20:24 . 22/11/2018 20:24 .. 23/08/2017 12:58 10,856,146 GAGSGAGA_minimised_structure_beta45.opj 23/08/2017 10:39 5,556,763 Minimised_structure_GAGSGAGA_ALL.jpg 23/08/2017 10:28 48,338 resid199to206.jpg 23/08/2017 10:27 2,318,418 resid199to206.tga 23/08/2017 10:28 71,331 resid207to214.jpg 23/08/2017 10:17 2,318,418 resid207to214.tga 23/08/2017 10:29 57,715 resid213to220.jpg 23/08/2017 10:17 2,318,418 resid213to220.tga 23/08/2017 10:29 62,503 resid219to226.jpg 23/08/2017 10:19 2,318,418 resid219to226.tga 23/08/2017 10:30 63,826 resid229to236.jpg 23/08/2017 10:20 2,318,418 resid229to236.tga 23/08/2017 10:30 67,297 resid235to242.jpg 23/08/2017 10:22 2,318,418 resid235to242.tga 23/08/2017 10:30 52,020 resid241to248.jpg 23/08/2017 10:23 2,318,418 resid241to248.tga 23/08/2017 10:24 66,033 resid47to54.jpg 23/08/2017 10:08 2,318,418 resid47to54.tga 23/08/2017 10:24 59,683 resid55to62.jpg 23/08/2017 10:09 2,318,418 resid55to62.tga 23/08/2017 10:24 78,543 resid61to68.jpg 23/08/2017 10:10 2,318,418 resid61to68.tga 23/08/2017 10:25 79,202 resid67to74.jpg 23/08/2017 10:11 2,318,418 resid67to74.tga 23/08/2017 10:25 65,117 resid77to84.jpg 23/08/2017 10:12 2,318,418 resid77to84.tga 23/08/2017 10:26 81,247 resid83to90.jpg 23/08/2017 10:13 2,318,418 resid83to90.tga 23/08/2017 10:26 84,286 resid89to96.jpg 23/08/2017 10:14 2,318,418 resid89to96.tga 30 File(s) 49,807,902 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure 23/11/2018 13:46 . 23/11/2018 13:46 .. 22/11/2018 17:30 2016_02_12_min_avg_reps_inputfiles 23/11/2018 13:46 All input files 22/11/2018 17:53 Phi-psi 22/11/2018 17:53 Structure1 22/11/2018 17:53 Structure10 22/11/2018 17:53 Structure11 22/11/2018 17:53 Structure12 22/11/2018 17:53 Structure13 22/11/2018 17:53 Structure14 22/11/2018 17:53 Structure15 22/11/2018 17:54 Structure16 22/11/2018 17:54 Structure2 22/11/2018 17:54 Structure3 22/11/2018 17:54 Structure4 22/11/2018 17:54 Structure5 22/11/2018 17:58 Structure6 22/11/2018 17:58 Structure7 22/11/2018 17:58 Structure8 22/11/2018 17:58 Structure9 27/11/2018 09:24 All domain_intial structure 0 File(s) 0 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\2016_02_12_min_avg_reps_inputfiles 22/11/2018 17:30 . 22/11/2018 17:30 .. 12/02/2016 06:54 85 cpptraj_rep_average.in 15/02/2016 04:08 113 cpptraj_strip_water.in 12/02/2016 06:54 266 minB.in 12/02/2016 06:54 326 minH.in 12/02/2016 06:54 192 minT.in 12/02/2016 06:54 406 min_avg_rep.sh 12/02/2016 06:55 682 run_all_min_avg_reps.sh 15/02/2016 04:09 474 run_min_vac_pdb.sh 15/02/2016 09:09 418 scp_ave.sh 12/02/2016 06:54 226 tleap_min_avg_reps.in 15/02/2016 09:11 126 tleap_min_avg_vac.in 11 File(s) 3,314 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All input files 23/11/2018 13:46 . 23/11/2018 13:46 .. 26/10/2015 10:36 258,804 Amorphous_and_betasheet_antiparallel_extentedchain.pdb 04/12/2015 06:01 116,601 Amorphous_and_betasheet_antiparallel_vac.inpcrd 04/12/2015 06:01 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 28/02/2017 08:03 36,271 Extendedsilkstructure.png 04/12/2015 06:01 331 implicit_eq100.in 04/12/2015 06:01 338 implicit_eq200.in 04/12/2015 06:01 344 implicit_eq300P2.in 04/12/2015 06:01 337 implicit_eq300V1.in 04/12/2015 06:01 303 implicit_md_ntt3.in 04/12/2015 06:01 266 implicit_minB.in 04/12/2015 06:01 326 implicit_minH.in 04/12/2015 06:01 192 implicit_minT.in 29/11/2016 11:31 12,658 PyMOL commands.txt 05/12/2015 07:29 2,338 tar_md_amorphous_and_betasheet_rep13.sh 08/06/2016 07:47 191 tleap_vac.in 04/12/2015 06:01 211 tleap_water.in 22/11/2018 17:30 python 22/11/2018 17:30 trajin 16 File(s) 1,808,564 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All input files\python 22/11/2018 17:30 . 22/11/2018 17:30 .. 16/02/2016 14:18 1,365 Count_res_out_safezone.py 29/01/2016 16:02 1,102 protein_list.py 03/02/2016 14:37 981 test2.py 03/02/2016 14:05 660 test_Etot.py 4 File(s) 4,108 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All input files\trajin 22/11/2018 17:30 . 22/11/2018 17:30 .. 20/08/2015 16:37 14,766 trajin md script.docx 15/12/2015 11:08 19,587 trajin md script_ntt3_2500ns.docx 15/12/2015 11:09 94,439 Trajin.xlsx 3 File(s) 128,792 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:53 198 script_copy_phipsiresult.sh 15/02/2016 14:47 413 script_run_phipsi.sh 15/02/2016 15:48 374 script_run_phipsi_ave.sh 22/11/2018 17:53 2015_07_09_3by4_NoConnect_WAT_60C 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep1 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep10 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep11 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep12 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep13 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep14 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep15 22/11/2018 17:53 md901-1000_phipsi 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep16 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep2 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep3 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep4 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep5 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep6 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep7 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep8 22/11/2018 17:53 2015_12_04_equilibration_amorphous_and_betasheet_rep9 22/11/2018 17:53 final_frame_phipsi 22/11/2018 17:53 md901-1000_minT_ave_phipsi 22/11/2018 17:53 test 3 File(s) 985 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_07_09_3by4_NoConnect_WAT_60C 22/11/2018 17:53 . 22/11/2018 17:53 .. 02/10/2015 11:49 3,260,200 2SLK_capped_cleaned_3by4_noConnect.prmtop 02/10/2015 11:49 510,925 2SLK_capped_cleaned_3by4_noConnect_vac.prmtop 02/10/2015 14:45 237 cpptraj_LIE_res1-12.in 02/10/2015 14:45 1,907 cpptraj_LIE_res1-12.out 05/10/2015 08:47 255 cpptraj_LIE_res1-12md1-100.in 05/10/2015 08:49 2,034 cpptraj_LIE_res1-12md1-100.out 05/10/2015 10:03 264 cpptraj_LIE_res1-12md101-1000.in 05/10/2015 10:22 2,085 cpptraj_LIE_res1-12md101-1000.out 03/10/2015 13:17 261 cpptraj_LIE_res1-12md180-185.in 03/10/2015 13:17 2,046 cpptraj_LIE_res1-12md180-185.out 02/10/2015 14:45 250 cpptraj_LIE_res109-120.in 02/10/2015 14:45 1,952 cpptraj_LIE_res109-120.out 05/10/2015 09:01 268 cpptraj_LIE_res109-120md1-100.in 03/10/2015 13:17 268 cpptraj_LIE_res49-60md180-185.in 05/10/2015 09:02 2,079 cpptraj_LIE_res109-120md1-100.out 16/10/2015 09:59 277 cpptraj_LIE_res109-120md101-1000.in 05/10/2015 13:11 2,130 cpptraj_LIE_res109-120md101-1000.out 03/10/2015 13:18 274 cpptraj_LIE_res109-120md180-185.in 03/10/2015 13:18 2,091 cpptraj_LIE_res109-120md180-185.out 02/10/2015 14:45 250 cpptraj_LIE_res121-132.in 02/10/2015 14:45 1,952 cpptraj_LIE_res121-132.out 05/10/2015 09:02 268 cpptraj_LIE_res121-132md1-100.in 05/10/2015 09:04 2,079 cpptraj_LIE_res121-132md1-100.out 05/10/2015 13:11 277 cpptraj_LIE_res121-132md101-1000.in 05/10/2015 13:29 2,130 cpptraj_LIE_res121-132md101-1000.out 03/10/2015 13:18 274 cpptraj_LIE_res121-132md180-185.in 03/10/2015 13:18 2,091 cpptraj_LIE_res121-132md180-185.out 02/10/2015 14:45 244 cpptraj_LIE_res13-24.in 02/10/2015 14:45 1,930 cpptraj_LIE_res13-24.out 05/10/2015 08:49 262 cpptraj_LIE_res13-24md1-100.in 05/10/2015 08:50 2,057 cpptraj_LIE_res13-24md1-100.out 05/10/2015 10:22 271 cpptraj_LIE_res13-24md101-1000.in 05/10/2015 10:41 2,108 cpptraj_LIE_res13-24md101-1000.out 03/10/2015 13:17 268 cpptraj_LIE_res13-24md180-185.in 03/10/2015 13:17 2,069 cpptraj_LIE_res13-24md180-185.out 02/10/2015 14:45 242 cpptraj_LIE_res133-144.in 02/10/2015 14:45 1,928 cpptraj_LIE_res133-144.out 05/10/2015 09:04 260 cpptraj_LIE_res133-144md1-100.in 05/10/2015 09:05 2,055 cpptraj_LIE_res133-144md1-100.out 02/10/2015 14:45 244 cpptraj_LIE_res37-48.in 05/10/2015 13:29 269 cpptraj_LIE_res133-144md101-1000.in 05/10/2015 13:47 2,106 cpptraj_LIE_res133-144md101-1000.out 03/10/2015 13:18 266 cpptraj_LIE_res133-144md180-185.in 03/10/2015 13:18 2,067 cpptraj_LIE_res133-144md180-185.out 02/10/2015 14:45 244 cpptraj_LIE_res25-36.in 02/10/2015 14:45 1,930 cpptraj_LIE_res25-36.out 05/10/2015 08:50 262 cpptraj_LIE_res25-36md1-100.in 05/10/2015 08:52 2,057 cpptraj_LIE_res25-36md1-100.out 05/10/2015 10:41 271 cpptraj_LIE_res25-36md101-1000.in 05/10/2015 10:59 2,108 cpptraj_LIE_res25-36md101-1000.out 03/10/2015 13:17 268 cpptraj_LIE_res25-36md180-185.in 03/10/2015 13:17 2,069 cpptraj_LIE_res25-36md180-185.out 02/10/2015 14:45 1,930 cpptraj_LIE_res37-48.out 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13:18 2,069 cpptraj_LIE_res85-96md180-185.out 02/10/2015 14:45 247 cpptraj_LIE_res97-108.in 05/10/2015 08:59 265 cpptraj_LIE_res97-108md1-100.in 05/10/2015 09:01 2,068 cpptraj_LIE_res97-108md1-100.out 05/10/2015 12:34 274 cpptraj_LIE_res97-108md101-1000.in 05/10/2015 12:53 2,119 cpptraj_LIE_res97-108md101-1000.out 03/10/2015 13:18 271 cpptraj_LIE_res97-108md180-185.in 03/10/2015 13:18 2,080 cpptraj_LIE_res97-108md180-185.out 05/10/2015 08:46 2,146 make_and_run_LIE_scripts.py 05/10/2015 08:47 2,151 make_and_run_LIE_scripts_md1-100.py 16/10/2015 10:00 2,166 make_and_run_LIE_scripts_md101-1000.py 05/10/2015 08:44 250 master_cpptraj_LIE.in 05/10/2015 08:45 253 master_cpptraj_LIE_md1-100.in 16/10/2015 09:55 262 master_cpptraj_LIE_md101-1000.in 05/10/2015 08:40 4,488,710,081 md1-100_trajout.trj 05/10/2015 10:01 40,398,390,081 md101-1000_trajout.trj 03/10/2015 13:17 269,322,681 md180-185_trajout.trj 02/10/2015 11:49 22,171,208 md180.mdcrd 05/10/2015 08:49 350,035 res1-12_md1-100_LIE.out 05/10/2015 10:22 3,150,035 res1-12_md101-1000_LIE.out 03/10/2015 13:17 21,035 res1-12_md180-185_LIE.out 02/10/2015 14:45 3,535 res1-12_md180_LIE.out 05/10/2015 09:02 350,035 res109-120_md1-100_LIE.out 05/10/2015 13:11 3,150,035 res109-120_md101-1000_LIE.out 03/10/2015 13:18 21,035 res109-120_md180-185_LIE.out 02/10/2015 14:45 3,535 res109-120_md180_LIE.out 05/10/2015 09:04 350,035 res121-132_md1-100_LIE.out 05/10/2015 13:29 3,150,035 res121-132_md101-1000_LIE.out 03/10/2015 13:18 21,035 res121-132_md180-185_LIE.out 02/10/2015 14:45 3,535 res121-132_md180_LIE.out 05/10/2015 08:50 350,035 res13-24_md1-100_LIE.out 05/10/2015 10:41 3,150,035 res13-24_md101-1000_LIE.out 03/10/2015 13:17 21,035 res13-24_md180-185_LIE.out 02/10/2015 14:45 3,535 res13-24_md180_LIE.out 05/10/2015 09:05 350,035 res133-144_md1-100_LIE.out 05/10/2015 13:47 3,150,035 res133-144_md101-1000_LIE.out 03/10/2015 13:18 21,035 res133-144_md180-185_LIE.out 02/10/2015 14:45 3,535 res133-144_md180_LIE.out 05/10/2015 08:52 350,035 res25-36_md1-100_LIE.out 05/10/2015 10:59 3,150,035 res25-36_md101-1000_LIE.out 03/10/2015 13:17 21,035 res25-36_md180-185_LIE.out 02/10/2015 14:45 3,535 res25-36_md180_LIE.out 05/10/2015 08:53 350,035 res37-48_md1-100_LIE.out 05/10/2015 11:18 3,150,035 res37-48_md101-1000_LIE.out 03/10/2015 13:17 21,035 res37-48_md180-185_LIE.out 02/10/2015 14:45 3,535 res37-48_md180_LIE.out 05/10/2015 08:55 350,035 res49-60_md1-100_LIE.out 05/10/2015 11:36 3,150,035 res49-60_md101-1000_LIE.out 03/10/2015 13:17 21,035 res49-60_md180-185_LIE.out 02/10/2015 14:45 3,535 res49-60_md180_LIE.out 05/10/2015 08:56 350,035 res61-72_md1-100_LIE.out 05/10/2015 11:55 3,150,035 res61-72_md101-1000_LIE.out 03/10/2015 13:18 21,035 res61-72_md180-185_LIE.out 02/10/2015 14:45 3,535 res61-72_md180_LIE.out 05/10/2015 08:58 350,035 res73-84_md1-100_LIE.out 05/10/2015 12:15 3,150,035 res73-84_md101-1000_LIE.out 03/10/2015 13:18 21,035 res73-84_md180-185_LIE.out 02/10/2015 14:45 3,535 res73-84_md180_LIE.out 05/10/2015 08:59 350,035 res85-96_md1-100_LIE.out 05/10/2015 12:34 3,150,035 res85-96_md101-1000_LIE.out 03/10/2015 13:18 21,035 res85-96_md180-185_LIE.out 02/10/2015 14:45 3,535 res85-96_md180_LIE.out 05/10/2015 09:01 350,035 res97-108_md1-100_LIE.out 05/10/2015 12:53 3,150,035 res97-108_md101-1000_LIE.out 03/10/2015 13:18 21,035 res97-108_md180-185_LIE.out 02/10/2015 14:45 3,535 res97-108_md180_LIE.out 02/10/2015 14:07 677 tar.out 02/10/2015 13:33 223 test.out 02/10/2015 12:26 999 tony_genRscripts.py 159 File(s) 45,224,780,635 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep1 22/11/2018 17:53 . 22/11/2018 17:53 .. 07/01/2016 15:38 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 13:24 269 cpptraj_phipsi.in 27/01/2016 13:31 33,959 cpptraj_phipsi.out 07/01/2016 15:38 3,833,688 ntt3_md1000.mdcrd 07/01/2016 15:52 258,721 ntt3_md150.pdb 27/01/2016 11:25 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 6 File(s) 13,267,271 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep1\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:46 275 cpptraj_phipsi.in 15/02/2016 15:46 32,634 cpptraj_phipsi.out 15/02/2016 15:24 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:24 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:04 258,748 minT_md901-1000_avg_vac_rep1.pdb 15/02/2016 15:46 3,866 rep1_1_phi.dat 15/02/2016 15:46 3,866 rep1_1_psi.dat 15/02/2016 15:46 3,866 rep1_2_phi.dat 15/02/2016 15:46 3,866 rep1_2_psi.dat 9 File(s) 1,802,775 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep10 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:08 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 273 cpptraj_phipsi.in 15/02/2016 14:50 33,979 cpptraj_phipsi.out 11/01/2016 11:08 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,574 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep10\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 279 cpptraj_phipsi.in 15/02/2016 15:48 32,658 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep10.pdb 15/02/2016 15:48 3,866 rep10_1_phi.dat 15/02/2016 15:48 3,866 rep10_1_psi.dat 15/02/2016 15:48 3,866 rep10_2_phi.dat 15/02/2016 15:48 3,866 rep10_2_psi.dat 9 File(s) 1,802,803 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep11 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:08 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 273 cpptraj_phipsi.in 15/02/2016 14:50 33,979 cpptraj_phipsi.out 11/01/2016 11:08 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,574 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep11\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 279 cpptraj_phipsi.in 15/02/2016 15:48 32,658 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep11.pdb 15/02/2016 15:48 3,866 rep11_1_phi.dat 15/02/2016 15:48 3,866 rep11_1_psi.dat 15/02/2016 15:48 3,866 rep11_2_phi.dat 15/02/2016 15:48 3,866 rep11_2_psi.dat 9 File(s) 1,802,803 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep12 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:08 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 273 cpptraj_phipsi.in 15/02/2016 14:50 33,979 cpptraj_phipsi.out 11/01/2016 11:08 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,574 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep12\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 279 cpptraj_phipsi.in 15/02/2016 15:48 32,658 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep12.pdb 15/02/2016 15:48 3,866 rep12_1_phi.dat 15/02/2016 15:48 3,866 rep12_1_psi.dat 15/02/2016 15:48 3,866 rep12_2_phi.dat 15/02/2016 15:48 3,866 rep12_2_psi.dat 9 File(s) 1,802,803 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep13 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:09 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 273 cpptraj_phipsi.in 15/02/2016 14:50 33,979 cpptraj_phipsi.out 11/01/2016 11:09 3,833,688 ntt3_md1000.mdcrd 27/01/2016 13:21 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,574 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep13\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 279 cpptraj_phipsi.in 15/02/2016 15:48 32,658 cpptraj_phipsi.out 15/02/2016 15:31 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:31 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:08 258,748 minT_md901-1000_avg_vac_rep13.pdb 15/02/2016 15:48 3,866 rep13_1_phi.dat 15/02/2016 15:48 3,866 rep13_1_psi.dat 15/02/2016 15:48 3,866 rep13_2_phi.dat 15/02/2016 15:48 3,866 rep13_2_psi.dat 9 File(s) 1,802,803 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep14 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:10 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 273 cpptraj_phipsi.in 15/02/2016 14:50 33,979 cpptraj_phipsi.out 11/01/2016 11:10 3,833,688 ntt3_md1000.mdcrd 27/01/2016 13:21 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,574 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep14\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 279 cpptraj_phipsi.in 15/02/2016 15:48 32,658 cpptraj_phipsi.out 15/02/2016 15:31 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:31 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:08 258,748 minT_md901-1000_avg_vac_rep14.pdb 15/02/2016 15:48 3,866 rep14_1_phi.dat 15/02/2016 15:48 3,866 rep14_1_psi.dat 15/02/2016 15:48 3,866 rep14_2_phi.dat 15/02/2016 15:48 3,866 rep14_2_psi.dat 9 File(s) 1,802,803 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep15 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:10 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 273 cpptraj_phipsi.in 15/02/2016 14:50 33,979 cpptraj_phipsi.out 11/01/2016 11:10 3,833,688 ntt3_md1000.mdcrd 27/01/2016 13:22 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,574 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep15\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 279 cpptraj_phipsi.in 15/02/2016 15:48 32,658 cpptraj_phipsi.out 15/02/2016 15:31 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:31 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:08 258,748 minT_md901-1000_avg_vac_rep15.pdb 15/02/2016 15:48 3,866 rep15_1_phi.dat 15/02/2016 15:48 3,866 rep15_1_psi.dat 15/02/2016 15:48 3,866 rep15_2_phi.dat 15/02/2016 15:48 3,866 rep15_2_psi.dat 9 File(s) 1,802,803 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\md901-1000_phipsi 22/11/2018 17:53 . 22/11/2018 17:53 .. 27/01/2016 13:38 195,233 rep10_1_phi.dat 27/01/2016 13:38 195,233 rep10_1_psi.dat 27/01/2016 13:38 195,233 rep10_2_phi.dat 27/01/2016 13:38 195,233 rep10_2_psi.dat 27/01/2016 13:38 195,233 rep11_1_phi.dat 27/01/2016 13:38 195,233 rep11_1_psi.dat 27/01/2016 13:38 195,233 rep11_2_phi.dat 27/01/2016 13:38 195,233 rep11_2_psi.dat 27/01/2016 13:38 195,233 rep12_1_phi.dat 27/01/2016 13:38 195,233 rep12_1_psi.dat 27/01/2016 13:38 195,233 rep12_2_phi.dat 27/01/2016 13:38 195,233 rep12_2_psi.dat 27/01/2016 13:38 195,233 rep13_1_phi.dat 27/01/2016 13:38 195,233 rep13_1_psi.dat 27/01/2016 13:38 195,233 rep13_2_phi.dat 27/01/2016 13:38 195,233 rep13_2_psi.dat 27/01/2016 13:38 195,233 rep14_1_phi.dat 27/01/2016 13:38 195,233 rep14_1_psi.dat 27/01/2016 13:38 195,233 rep14_2_phi.dat 27/01/2016 13:38 195,233 rep14_2_psi.dat 27/01/2016 13:38 195,233 rep15_1_phi.dat 27/01/2016 13:38 195,233 rep15_1_psi.dat 27/01/2016 13:38 195,233 rep15_2_phi.dat 27/01/2016 13:38 195,233 rep15_2_psi.dat 27/01/2016 13:38 195,233 rep16_1_phi.dat 27/01/2016 13:38 195,233 rep16_1_psi.dat 27/01/2016 13:38 195,233 rep16_2_phi.dat 27/01/2016 13:38 195,233 rep16_2_psi.dat 27/01/2016 13:38 195,233 rep1_1_phi.dat 27/01/2016 13:38 195,233 rep1_1_psi.dat 27/01/2016 13:38 195,233 rep1_2_phi.dat 27/01/2016 13:38 195,233 rep1_2_psi.dat 27/01/2016 13:38 195,233 rep2_1_phi.dat 27/01/2016 13:38 195,233 rep2_1_psi.dat 27/01/2016 13:38 195,233 rep2_2_phi.dat 27/01/2016 13:38 195,233 rep2_2_psi.dat 27/01/2016 13:38 195,233 rep3_1_phi.dat 27/01/2016 13:38 195,233 rep3_1_psi.dat 27/01/2016 13:38 195,233 rep3_2_phi.dat 27/01/2016 13:38 195,233 rep3_2_psi.dat 27/01/2016 13:38 195,233 rep4_1_phi.dat 27/01/2016 13:38 195,233 rep4_1_psi.dat 27/01/2016 13:38 195,233 rep4_2_phi.dat 27/01/2016 13:38 195,233 rep4_2_psi.dat 27/01/2016 13:38 195,233 rep5_1_phi.dat 27/01/2016 13:38 195,233 rep5_1_psi.dat 27/01/2016 13:38 195,233 rep5_2_phi.dat 27/01/2016 13:38 195,233 rep5_2_psi.dat 27/01/2016 13:38 195,233 rep6_1_phi.dat 27/01/2016 13:38 195,233 rep6_1_psi.dat 27/01/2016 13:38 195,233 rep6_2_phi.dat 27/01/2016 13:38 195,233 rep6_2_psi.dat 27/01/2016 13:38 195,233 rep7_1_phi.dat 27/01/2016 13:38 195,233 rep7_1_psi.dat 27/01/2016 13:38 195,233 rep7_2_phi.dat 27/01/2016 13:38 195,233 rep7_2_psi.dat 27/01/2016 13:38 195,233 rep8_1_phi.dat 27/01/2016 13:38 195,233 rep8_1_psi.dat 27/01/2016 13:38 195,233 rep8_2_phi.dat 27/01/2016 13:38 195,233 rep8_2_psi.dat 27/01/2016 13:38 195,233 rep9_1_phi.dat 27/01/2016 13:38 195,233 rep9_1_psi.dat 27/01/2016 13:38 195,233 rep9_2_phi.dat 27/01/2016 13:38 195,233 rep9_2_psi.dat 64 File(s) 12,494,912 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep16 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:10 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 273 cpptraj_phipsi.in 15/02/2016 14:50 33,979 cpptraj_phipsi.out 11/01/2016 11:10 3,833,688 ntt3_md1000.mdcrd 27/01/2016 13:22 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,574 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep16\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 279 cpptraj_phipsi.in 15/02/2016 15:48 32,658 cpptraj_phipsi.out 15/02/2016 15:31 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:31 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:08 258,748 minT_md901-1000_avg_vac_rep16.pdb 15/02/2016 15:48 3,866 rep16_1_phi.dat 15/02/2016 15:48 3,866 rep16_1_psi.dat 15/02/2016 15:48 3,866 rep16_2_phi.dat 15/02/2016 15:48 3,866 rep16_2_psi.dat 9 File(s) 1,802,803 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep2 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:07 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 269 cpptraj_phipsi.in 27/01/2016 13:31 33,959 cpptraj_phipsi.out 11/01/2016 11:07 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,550 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep2\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:47 274 cpptraj_phipsi.in 15/02/2016 15:47 32,634 cpptraj_phipsi.out 15/02/2016 15:25 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:25 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep2.pdb 15/02/2016 15:47 3,866 rep2_1_phi.dat 15/02/2016 15:47 3,866 rep2_1_psi.dat 15/02/2016 15:47 3,866 rep2_2_phi.dat 15/02/2016 15:47 3,866 rep2_2_psi.dat 9 File(s) 1,802,774 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep3 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:07 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 269 cpptraj_phipsi.in 27/01/2016 13:31 33,959 cpptraj_phipsi.out 11/01/2016 11:07 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,550 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep3\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 274 cpptraj_phipsi.in 15/02/2016 15:48 32,634 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep3.pdb 15/02/2016 15:48 3,866 rep3_1_phi.dat 15/02/2016 15:48 3,866 rep3_1_psi.dat 15/02/2016 15:48 3,866 rep3_2_phi.dat 15/02/2016 15:48 3,866 rep3_2_psi.dat 9 File(s) 1,802,774 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep4 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:07 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 269 cpptraj_phipsi.in 27/01/2016 13:31 33,959 cpptraj_phipsi.out 11/01/2016 11:07 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,550 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep4\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 274 cpptraj_phipsi.in 15/02/2016 15:48 32,634 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep4.pdb 15/02/2016 15:48 3,866 rep4_1_phi.dat 15/02/2016 15:48 3,866 rep4_1_psi.dat 15/02/2016 15:48 3,866 rep4_2_phi.dat 15/02/2016 15:48 3,866 rep4_2_psi.dat 9 File(s) 1,802,774 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep5 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:08 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 269 cpptraj_phipsi.in 15/02/2016 14:50 33,959 cpptraj_phipsi.out 11/01/2016 11:08 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,550 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep5\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 274 cpptraj_phipsi.in 15/02/2016 15:48 32,634 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep5.pdb 15/02/2016 15:48 3,866 rep5_1_phi.dat 15/02/2016 15:48 3,866 rep5_1_psi.dat 15/02/2016 15:48 3,866 rep5_2_phi.dat 15/02/2016 15:48 3,866 rep5_2_psi.dat 9 File(s) 1,802,774 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep6 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:08 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 269 cpptraj_phipsi.in 15/02/2016 14:50 33,959 cpptraj_phipsi.out 11/01/2016 11:08 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,550 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep6\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 274 cpptraj_phipsi.in 15/02/2016 15:48 32,634 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep6.pdb 15/02/2016 15:48 3,866 rep6_1_phi.dat 15/02/2016 15:48 3,866 rep6_1_psi.dat 15/02/2016 15:48 3,866 rep6_2_phi.dat 15/02/2016 15:48 3,866 rep6_2_psi.dat 9 File(s) 1,802,774 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep7 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:08 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 269 cpptraj_phipsi.in 15/02/2016 14:50 33,959 cpptraj_phipsi.out 11/01/2016 11:08 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,550 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep7\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 274 cpptraj_phipsi.in 15/02/2016 15:48 32,634 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep7.pdb 15/02/2016 15:48 3,866 rep7_1_phi.dat 15/02/2016 15:48 3,866 rep7_1_psi.dat 15/02/2016 15:48 3,866 rep7_2_phi.dat 15/02/2016 15:48 3,866 rep7_2_psi.dat 9 File(s) 1,802,774 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep8 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:08 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 269 cpptraj_phipsi.in 15/02/2016 14:50 33,959 cpptraj_phipsi.out 11/01/2016 11:08 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,550 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep8\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 274 cpptraj_phipsi.in 15/02/2016 15:48 32,634 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep8.pdb 15/02/2016 15:48 3,866 rep8_1_phi.dat 15/02/2016 15:48 3,866 rep8_1_psi.dat 15/02/2016 15:48 3,866 rep8_2_phi.dat 15/02/2016 15:48 3,866 rep8_2_psi.dat 9 File(s) 1,802,774 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep9 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:08 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 27/01/2016 11:29 269 cpptraj_phipsi.in 15/02/2016 14:50 33,959 cpptraj_phipsi.out 11/01/2016 11:08 3,833,688 ntt3_md1000.mdcrd 27/01/2016 12:02 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 phipsi_average_md901-1000 5 File(s) 13,008,550 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\2015_12_04_equilibration_amorphous_and_betasheet_rep9\phipsi_average_md901-1000 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:48 274 cpptraj_phipsi.in 15/02/2016 15:48 32,634 cpptraj_phipsi.out 15/02/2016 15:26 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 15:26 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 15:05 258,748 minT_md901-1000_avg_vac_rep9.pdb 15/02/2016 15:48 3,866 rep9_1_phi.dat 15/02/2016 15:48 3,866 rep9_1_psi.dat 15/02/2016 15:48 3,866 rep9_2_phi.dat 15/02/2016 15:48 3,866 rep9_2_psi.dat 9 File(s) 1,802,774 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\final_frame_phipsi 22/11/2018 17:53 . 22/11/2018 17:53 .. 11/01/2016 11:22 3,866 rep10_1_phi.dat 11/01/2016 11:22 3,866 rep10_1_psi.dat 11/01/2016 11:22 3,866 rep10_2_phi.dat 11/01/2016 11:22 3,866 rep10_2_psi.dat 11/01/2016 11:22 3,866 rep11_1_phi.dat 11/01/2016 11:22 3,866 rep11_1_psi.dat 11/01/2016 11:22 3,866 rep11_2_phi.dat 11/01/2016 11:22 3,866 rep11_2_psi.dat 11/01/2016 11:22 3,866 rep12_1_phi.dat 11/01/2016 11:22 3,866 rep12_1_psi.dat 11/01/2016 11:22 3,866 rep12_2_phi.dat 11/01/2016 11:22 3,866 rep12_2_psi.dat 11/01/2016 11:22 3,866 rep13_1_phi.dat 11/01/2016 11:22 3,866 rep13_1_psi.dat 11/01/2016 11:22 3,866 rep13_2_phi.dat 11/01/2016 11:22 3,866 rep13_2_psi.dat 11/01/2016 11:22 3,866 rep14_1_phi.dat 11/01/2016 11:22 3,866 rep14_1_psi.dat 11/01/2016 11:22 3,866 rep14_2_phi.dat 11/01/2016 11:22 3,866 rep14_2_psi.dat 11/01/2016 11:22 3,866 rep15_1_phi.dat 11/01/2016 11:22 3,866 rep15_1_psi.dat 11/01/2016 11:22 3,866 rep15_2_phi.dat 11/01/2016 11:22 3,866 rep15_2_psi.dat 11/01/2016 11:22 3,866 rep16_1_phi.dat 11/01/2016 11:22 3,866 rep16_1_psi.dat 11/01/2016 11:22 3,866 rep16_2_phi.dat 11/01/2016 11:22 3,866 rep16_2_psi.dat 11/01/2016 11:42 3,866 rep1_1_phi.dat 11/01/2016 11:42 3,866 rep1_1_psi.dat 11/01/2016 11:42 3,866 rep1_2_phi.dat 11/01/2016 11:42 3,866 rep1_2_psi.dat 11/01/2016 11:21 3,866 rep2_1_phi.dat 11/01/2016 11:21 3,866 rep2_1_psi.dat 11/01/2016 11:21 3,866 rep2_2_phi.dat 11/01/2016 11:21 3,866 rep2_2_psi.dat 11/01/2016 11:21 3,866 rep3_1_phi.dat 11/01/2016 11:21 3,866 rep3_1_psi.dat 11/01/2016 11:21 3,866 rep3_2_phi.dat 11/01/2016 11:21 3,866 rep3_2_psi.dat 11/01/2016 11:21 3,866 rep4_1_phi.dat 11/01/2016 11:21 3,866 rep4_1_psi.dat 11/01/2016 11:21 3,866 rep4_2_phi.dat 11/01/2016 11:21 3,866 rep4_2_psi.dat 11/01/2016 11:22 3,866 rep5_1_phi.dat 11/01/2016 11:22 3,866 rep5_1_psi.dat 11/01/2016 11:22 3,866 rep5_2_phi.dat 11/01/2016 11:22 3,866 rep5_2_psi.dat 11/01/2016 11:22 3,866 rep6_1_phi.dat 11/01/2016 11:22 3,866 rep6_1_psi.dat 11/01/2016 11:22 3,866 rep6_2_phi.dat 11/01/2016 11:22 3,866 rep6_2_psi.dat 11/01/2016 11:22 3,866 rep7_1_phi.dat 11/01/2016 11:22 3,866 rep7_1_psi.dat 11/01/2016 11:22 3,866 rep7_2_phi.dat 11/01/2016 11:22 3,866 rep7_2_psi.dat 11/01/2016 11:22 3,866 rep8_1_phi.dat 11/01/2016 11:22 3,866 rep8_1_psi.dat 11/01/2016 11:22 3,866 rep8_2_phi.dat 11/01/2016 11:22 3,866 rep8_2_psi.dat 11/01/2016 11:22 3,866 rep9_1_phi.dat 11/01/2016 11:22 3,866 rep9_1_psi.dat 11/01/2016 11:22 3,866 rep9_2_phi.dat 11/01/2016 11:22 3,866 rep9_2_psi.dat 64 File(s) 247,424 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\md901-1000_minT_ave_phipsi 22/11/2018 17:53 . 22/11/2018 17:53 .. 15/02/2016 15:53 3,866 rep10_1_phi.dat 15/02/2016 15:53 3,866 rep10_1_psi.dat 15/02/2016 15:53 3,866 rep10_2_phi.dat 15/02/2016 15:53 3,866 rep10_2_psi.dat 15/02/2016 15:53 3,866 rep11_1_phi.dat 15/02/2016 15:53 3,866 rep11_1_psi.dat 15/02/2016 15:53 3,866 rep11_2_phi.dat 15/02/2016 15:53 3,866 rep11_2_psi.dat 15/02/2016 15:53 3,866 rep12_1_phi.dat 15/02/2016 15:53 3,866 rep12_1_psi.dat 15/02/2016 15:53 3,866 rep12_2_phi.dat 15/02/2016 15:53 3,866 rep12_2_psi.dat 15/02/2016 15:53 3,866 rep13_1_phi.dat 15/02/2016 15:53 3,866 rep13_1_psi.dat 15/02/2016 15:53 3,866 rep13_2_phi.dat 15/02/2016 15:53 3,866 rep13_2_psi.dat 15/02/2016 15:53 3,866 rep14_1_phi.dat 15/02/2016 15:53 3,866 rep14_1_psi.dat 15/02/2016 15:53 3,866 rep14_2_phi.dat 15/02/2016 15:53 3,866 rep14_2_psi.dat 15/02/2016 15:53 3,866 rep15_1_phi.dat 15/02/2016 15:53 3,866 rep15_1_psi.dat 15/02/2016 15:53 3,866 rep15_2_phi.dat 15/02/2016 15:53 3,866 rep15_2_psi.dat 15/02/2016 15:53 3,866 rep16_1_phi.dat 15/02/2016 15:53 3,866 rep16_1_psi.dat 15/02/2016 15:53 3,866 rep16_2_phi.dat 15/02/2016 15:53 3,866 rep16_2_psi.dat 15/02/2016 15:53 3,866 rep1_1_phi.dat 15/02/2016 15:53 3,866 rep1_1_psi.dat 15/02/2016 15:53 3,866 rep1_2_phi.dat 15/02/2016 15:53 3,866 rep1_2_psi.dat 15/02/2016 15:53 3,866 rep2_1_phi.dat 15/02/2016 15:53 3,866 rep2_1_psi.dat 15/02/2016 15:53 3,866 rep2_2_phi.dat 15/02/2016 15:53 3,866 rep2_2_psi.dat 15/02/2016 15:53 3,866 rep3_1_phi.dat 15/02/2016 15:53 3,866 rep3_1_psi.dat 15/02/2016 15:53 3,866 rep3_2_phi.dat 15/02/2016 15:53 3,866 rep3_2_psi.dat 15/02/2016 15:53 3,866 rep4_1_phi.dat 15/02/2016 15:53 3,866 rep4_1_psi.dat 15/02/2016 15:53 3,866 rep4_2_phi.dat 15/02/2016 15:53 3,866 rep4_2_psi.dat 15/02/2016 15:53 3,866 rep5_1_phi.dat 15/02/2016 15:53 3,866 rep5_1_psi.dat 15/02/2016 15:53 3,866 rep5_2_phi.dat 15/02/2016 15:53 3,866 rep5_2_psi.dat 15/02/2016 15:53 3,866 rep6_1_phi.dat 15/02/2016 15:53 3,866 rep6_1_psi.dat 15/02/2016 15:53 3,866 rep6_2_phi.dat 15/02/2016 15:53 3,866 rep6_2_psi.dat 15/02/2016 15:53 3,866 rep7_1_phi.dat 15/02/2016 15:53 3,866 rep7_1_psi.dat 15/02/2016 15:53 3,866 rep7_2_phi.dat 15/02/2016 15:53 3,866 rep7_2_psi.dat 15/02/2016 15:53 3,866 rep8_1_phi.dat 15/02/2016 15:53 3,866 rep8_1_psi.dat 15/02/2016 15:53 3,866 rep8_2_phi.dat 15/02/2016 15:53 3,866 rep8_2_psi.dat 15/02/2016 15:53 3,866 rep9_1_phi.dat 15/02/2016 15:53 3,866 rep9_1_psi.dat 15/02/2016 15:53 3,866 rep9_2_phi.dat 15/02/2016 15:53 3,866 rep9_2_psi.dat 64 File(s) 247,424 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Phi-psi\test 22/11/2018 17:53 . 22/11/2018 17:53 .. 01/10/2015 13:13 3,260,200 2SLK_capped_cleaned_3by4_noConnect.prmtop 01/10/2015 12:53 510,925 2SLK_capped_cleaned_3by4_noConnect_vac.prmtop 02/10/2015 10:38 228 cpptraj_writetraj_LIE2.in 01/10/2015 13:22 22,171,208 md1.mdcrd 01/10/2015 13:28 22,171,208 md180.mdcrd 02/10/2015 10:38 3,535 md180_lie.out 01/10/2015 13:54 3,535 md180_lie.out.fail 01/10/2015 13:13 22,171,208 md181.mdcrd 01/10/2015 12:53 2,974,481 md1_trajout.trj 9 File(s) 73,266,528 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure1 22/11/2018 17:53 . 22/11/2018 17:53 .. 03/12/2015 04:29 1,379,053 Amorphous_and_betasheet_antiparallel_vac.prmtop 29/11/2016 04:27 37,960 cpptraj_writetraj_md1-1000.in 29/11/2016 04:29 220,799 cpptraj_writetraj_md1-1000.out 29/11/2016 04:29 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:16 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 Averagaed structure_last100ns 5 File(s) 87,014,474 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure1\Averagaed structure_last100ns 22/11/2018 17:53 . 22/11/2018 17:53 .. 12/02/2016 06:55 85 cpptraj_rep_average.in 15/02/2016 05:55 504 extract_energies_minT.py 12/02/2016 06:55 258,740 md901-1000_avg.pdb 15/02/2016 09:21 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:21 1,379,053 md901-1000_avg_vac.prmtop 12/02/2016 06:55 266 minB.in 12/02/2016 06:55 326 minH.in 12/02/2016 06:55 192 minT.in 15/02/2016 03:58 258,748 minT_md901-1000_avg_vac_rep1.pdb 12/02/2016 06:55 406 min_avg_rep.sh 10 File(s) 2,014,921 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure10 22/11/2018 17:53 . 22/11/2018 17:53 .. 29/11/2016 05:33 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure10\Averagaed structure_last100ns 22/11/2018 17:53 . 22/11/2018 17:53 .. 12/02/2016 06:56 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:18 258,748 minT_md901-1000_avg_vac_rep10.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure11 22/11/2018 17:53 . 22/11/2018 17:53 .. 29/11/2016 05:35 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure11\Averagaed structure_last100ns 22/11/2018 17:53 . 22/11/2018 17:53 .. 12/02/2016 06:56 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:18 258,748 minT_md901-1000_avg_vac_rep11.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure12 22/11/2018 17:53 . 22/11/2018 17:53 .. 29/11/2016 05:40 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure12\Averagaed structure_last100ns 22/11/2018 17:53 . 22/11/2018 17:53 .. 12/02/2016 06:56 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:18 258,748 minT_md901-1000_avg_vac_rep12.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure13 22/11/2018 17:53 . 22/11/2018 17:53 .. 29/11/2016 05:25 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 06:55 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure13\Averagaed structure_last100ns 22/11/2018 17:53 . 22/11/2018 17:53 .. 12/02/2016 07:03 258,740 md901-1000_avg.pdb 15/02/2016 09:11 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:11 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:09 258,748 minT_md901-1000_avg_vac_rep13.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure14 22/11/2018 17:53 . 22/11/2018 17:53 .. 29/11/2016 05:28 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 06:55 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure14\Averagaed structure_last100ns 22/11/2018 17:53 . 22/11/2018 17:53 .. 12/02/2016 07:04 258,740 md901-1000_avg.pdb 15/02/2016 09:11 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:11 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:09 258,748 minT_md901-1000_avg_vac_rep14.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure15 22/11/2018 17:53 . 22/11/2018 17:53 .. 29/11/2016 05:29 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 06:55 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:53 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure15\Averagaed structure_last100ns 22/11/2018 17:53 . 22/11/2018 17:53 .. 12/02/2016 07:04 258,740 md901-1000_avg.pdb 15/02/2016 09:11 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:11 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:09 258,748 minT_md901-1000_avg_vac_rep15.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure16 22/11/2018 17:54 . 22/11/2018 17:54 .. 29/11/2016 05:29 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 06:55 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:54 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure16\Averagaed structure_last100ns 22/11/2018 17:54 . 22/11/2018 17:54 .. 12/02/2016 07:04 258,740 md901-1000_avg.pdb 15/02/2016 09:11 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:11 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:09 258,748 minT_md901-1000_avg_vac_rep16.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure2 22/11/2018 17:54 . 22/11/2018 17:54 .. 29/11/2016 04:55 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:54 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure2\Averagaed structure_last100ns 22/11/2018 17:54 . 22/11/2018 17:54 .. 12/02/2016 06:55 85 cpptraj_rep_average.in 12/02/2016 06:55 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:09 258,748 minT_md901-1000_avg_vac_rep2.pdb 5 File(s) 2,013,227 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure3 22/11/2018 17:54 . 22/11/2018 17:54 .. 29/11/2016 05:04 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:54 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure3\Averagaed structure_last100ns 22/11/2018 17:54 . 22/11/2018 17:54 .. 12/02/2016 06:55 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:16 258,748 minT_md901-1000_avg_vac_rep3.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure4 22/11/2018 17:54 . 22/11/2018 17:54 .. 29/11/2016 05:07 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:54 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure4\Averagaed structure_last100ns 22/11/2018 17:54 . 22/11/2018 17:54 .. 12/02/2016 06:55 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:18 258,748 minT_md901-1000_avg_vac_rep4.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure5 22/11/2018 17:54 . 22/11/2018 17:54 .. 29/11/2016 05:09 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:54 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure5\Averagaed structure_last100ns 22/11/2018 17:54 . 22/11/2018 17:54 .. 12/02/2016 06:55 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:18 258,748 minT_md901-1000_avg_vac_rep5.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6 22/11/2018 17:58 . 22/11/2018 17:58 .. 16/01/2017 10:04 16,719 Atom number_O,N,H.docx 29/11/2016 05:12 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 28/02/2017 08:08 164,663 rep6_minT.png 22/11/2018 17:54 Averagaed structure_last100ns 22/11/2018 17:55 Plumed_output 22/11/2018 17:58 Plumed_output2 22/11/2018 17:58 Plumed_test 22/11/2018 17:58 Plumed_test_PT 22/11/2018 17:58 Plumed_test_PTmetad 4 File(s) 85,558,044 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6\Averagaed structure_last100ns 22/11/2018 17:54 . 22/11/2018 17:54 .. 12/02/2016 06:55 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:18 258,748 minT_md901-1000_avg_vac_rep6.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6\Plumed_output 22/11/2018 17:55 . 22/11/2018 17:55 .. 31/01/2017 04:30 2,081,927 betaalpha_centreandsides.fig 20/02/2017 03:14 4,342,802 betaalpha_water_22ns.fig 24/02/2017 02:15 7,133,329 betaalpha_water_50ns.fig 28/02/2017 01:36 8,173,206 betaalpha_water_65ns.fig 02/02/2017 02:01 3,936,488 betaalpha_whole_18ns.fig 02/02/2017 09:02 2,428,659 betaalpha_whole_18ns.jpg 02/02/2017 09:02 1,609,454 betaalpha_whole_18ns.opj 16/02/2017 01:57 28,179,458 betaalpha_whole_normalmetad_10ns.fig 17/02/2017 01:11 39,678,224 betaalpha_whole_normalmetad_21ns.fig 20/02/2017 03:19 11,572,124 betaalpha_whole_normalmetad_2height_31ns.fig 16/02/2017 02:00 9,020,777 betaalpha_whole_updated_100ns.fig 17/02/2017 12:41 3,621,672 betaalpha_whole_updated_100ns.opj 01/02/2017 09:51 121,152,480 CLUSTER_25.pdb 17/02/2017 08:12 9,025,747 betaalpha_whole_updated_100ns_edited.fig 20/02/2017 03:12 11,300,312 betaalpha_whole_updated_135ns.fig 24/02/2017 02:49 13,518,430 betaalpha_whole_updated_160ns.fig 24/02/2017 02:44 5,624,035 betaalpha_whole_updated_160ns.opj 02/02/2017 02:04 6,873,661 betaalpha_whole_updated_35ns.fig 02/02/2017 08:50 2,495,620 betaalpha_whole_updated_35ns.jpg 02/02/2017 08:49 2,714,404 betaalpha_whole_updated_35ns.opj 03/02/2017 01:50 7,573,981 betaalpha_whole_updated_45ns.fig 03/02/2017 01:54 2,555,780 betaalpha_whole_updated_45ns.jpg 03/02/2017 01:53 2,976,288 betaalpha_whole_updated_45ns.opj 24/02/2017 05:15 2,755,731 betaalpha_whole_water_50ns.opj 31/01/2017 04:18 17,249,087 betasheetandh-bond.fig 01/02/2017 07:49 130,238,916 CLUSTER_17_cut.pdb 01/02/2017 08:08 255,597 CLUSTER_17_cut_onestructure.pdb 23/02/2017 06:01 6,971,931 COLVAR 14/02/2017 02:36 6,042,837 COLVAR_100ns_WTmetad_restart.xlsx 06/02/2017 04:47 2,098,348 COLVAR_45ns_foranalysis 06/02/2017 04:49 2,708,182 COLVAR_45ns_foranalysis.xlsx 06/02/2017 04:53 2,144,286 COLVAR_45ns_foranalysis1 06/02/2017 09:56 472 convergence.VG_HILLS_45ns_foranalysis.gnp 03/02/2017 02:29 454 convergence.VG_HILLS_foranalysis.gnp 06/02/2017 06:51 4,560 FES 23/01/2017 06:42 1,718,407 fes.dat 23/01/2017 06:50 1,546,152 fes.xlsx 25/01/2017 01:57 1,945,125 fes_20ns.dat 25/01/2017 02:02 899,868 fes_20ns.xlsx 27/01/2017 02:36 930,320 fes_32ns.xlsx 27/01/2017 02:35 2,029,077 fes_50ns.dat 06/02/2017 06:51 8,208 FES_ALLW 31/01/2017 02:18 3,725,072 fes_betaalpha.dat 31/01/2017 02:20 1,917,171 fes_betaalpha.xlsx 02/02/2017 01:28 3,345,529 fes_betaalpha_updated.xlsx 08/02/2017 05:39 27,948,695 fes_betaalpha_normalmetad.dat 08/02/2017 05:45 13,800,108 fes_betaalpha_normalmetad.xlsx 20/02/2017 02:55 11,099,397 fes_betaalpha_normalmetad_2height.dat 20/02/2017 02:59 5,666,982 fes_betaalpha_normalmetad_2height.xlsx 22/02/2017 01:53 18,851,394 fes_betaalpha_normalmetad_2height_50ns.dat 22/02/2017 01:55 9,269,917 fes_betaalpha_normalmetad_2height_50ns.xlsx 17/02/2017 01:00 38,888,255 fes_betaalpha_normalmetad_restart.dat 16/02/2017 01:52 13,809,200 fes_betaalpha_normalmetad_restart.xlsx 17/02/2017 01:08 19,274,572 fes_betaalpha_normalmetad_restart_21ns.xlsx 31/01/2017 01:39 1,867,388 fes_betaalpha_sep.dat 31/01/2017 01:44 976,902 fes_betaalpha_sep.xlsx 02/02/2017 01:27 6,685,902 fes_betaalpha_updated.dat 14/02/2017 02:35 8,992,040 fes_betaalpha_updated_100ns.dat 14/02/2017 02:38 4,500,774 fes_betaalpha_updated_100ns.xlsx 20/02/2017 03:01 11,845,814 fes_betaalpha_updated_135ns.dat 20/02/2017 03:08 5,816,459 fes_betaalpha_updated_135ns.xlsx 24/02/2017 01:54 14,042,766 fes_betaalpha_updated_160ns.dat 24/02/2017 02:55 65,000 fes_betaalpha_updated_160ns.png 24/02/2017 01:56 6,911,148 fes_betaalpha_updated_160ns.xlsx 03/02/2017 01:39 7,351,905 fes_betaalpha_updated_45ns.dat 03/02/2017 01:47 3,725,975 fes_betaalpha_updated_45ns.xlsx 06/02/2017 06:01 8,992,040 fes_betaalpha_updated_68ns.dat 06/02/2017 06:03 4,506,249 fes_betaalpha_updated_68ns.xlsx 20/02/2017 02:57 4,287,022 fes_betaalpha_water_22ns.dat 20/02/2017 03:02 2,166,605 fes_betaalpha_water_22ns.xlsx 21/02/2017 01:46 6,220,568 fes_betaalpha_water_30ns.dat 21/02/2017 01:47 3,126,190 fes_betaalpha_water_30ns.xlsx 24/02/2017 02:10 6,790,720 fes_betaalpha_water_50ns.dat 24/02/2017 05:21 99,865 fes_betaalpha_water_50ns.png 24/02/2017 02:12 3,456,489 fes_betaalpha_water_50ns.xlsx 28/02/2017 01:26 7,620,033 fes_betaalpha_water_65ns.dat 28/02/2017 01:33 3,915,863 fes_betaalpha_water_65ns.xlsx 31/01/2017 02:25 15,432,454 fes_betasheet.dat 31/01/2017 02:29 7,968,387 fes_betasheet.xlsx 28/02/2017 05:17 108,605,202 HILLS 23/01/2017 07:48 2,247,705 HILLS.txt 06/02/2017 05:50 26,747,537 HILLS_45ns_foranalysis 06/02/2017 04:51 29,940,971 HILLS_45ns_foranalysis.xlsx 06/02/2017 04:54 26,747,536 HILLS_45ns_foranalysis1 06/02/2017 01:32 29,743,300 HILLS_foranalysis 27/02/2017 05:11 368,881,248 non_water_meta_betaalpha.trr.xtc 08/02/2017 08:01 872 plumed_tar_BETAALPHA_normalmetad_restart.dat 17/02/2017 06:43 252,401 rep6_2ndmin.pdb 20/01/2017 12:55 220,431 rep6_aftermeta.gro 26/01/2017 03:38 1,273,637 RMSD_metad_20ns.jpg 24/01/2017 19:04 220,431 rep6_aftermeta_20ns.gro 25/01/2017 09:41 252,476 rep6_aftermeta_20ns.pdb 31/01/2017 02:32 220,431 rep6_afternvt.gro 17/02/2017 05:32 252,401 rep6_lowestmin.pdb 17/02/2017 02:42 143,816 rep6_newbox.gro 17/02/2017 02:45 1,972,931 rep6_newbox_wat.gro 27/02/2017 05:16 220,439 rep6_nowat_afternvt.gro 20/01/2017 12:55 920,758,132 rep6_nvt_meta.trr 31/01/2017 06:40 220,469 rep6_nvt_meta_betaalpha_lastframe.gro 17/02/2017 09:51 3,463,598 rep6_wat_afternvt.pdb 17/02/2017 03:55 3,025,083 rep6_wat_b4nvt.gro 17/02/2017 03:09 49,458,288 rep6_wat_em.trr 17/02/2017 09:41 262,302,040 rep6_wat_nvt.trr.filepart 26/01/2017 03:26 530,467 RMSD_amorphous.xvg 26/01/2017 03:00 530,441 RMSD_crystal.xvg 26/01/2017 03:39 1,305,771 RMSD_metad_20ns.xlsx 23/01/2017 06:50 183 script.m 24/02/2017 01:57 311 script_CVs_3D.m 28/02/2017 01:24 306 script_CVs_3D_copy.m 22/02/2017 01:53 320 script_CVs_3D_copy2.m 06/02/2017 08:30 0 tar.png 06/02/2017 09:29 177,499 VG_HILLS_45ns_foranalysis 06/02/2017 04:54 177,600 VG_HILLS_45ns_foranalysis1 06/02/2017 02:27 177,600 VG_HILLS_foranalysis 22/11/2018 17:55 betaalpha 114 File(s) 2,642,169,139 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6\Plumed_output\betaalpha 22/11/2018 17:55 . 22/11/2018 17:55 .. 31/01/2017 02:32 220,431 rep6_afternvt.gro 29/01/2017 20:28 4,227,064,576 rep6_nvt_meta_betaalpha.trr 2 File(s) 4,227,285,007 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6\Plumed_output2 22/11/2018 17:58 . 22/11/2018 17:58 .. 24/02/2017 03:51 145,436 all_rep6.png 02/03/2017 17:12 4,042,024 COLVAR 21/02/2017 03:24 2,515,037 COLVAR_normalMetad_2height_40ns.xlsx 22/02/2017 01:50 2,110,716 COLVAR_normalMetad_2height_50ns.xlsx 21/02/2017 03:24 8,482,310 COLVAR_WT-Metad_141ns.xlsx 27/02/2017 03:53 6,536,290 COLVAR_WT-Metad_160ns.opj 24/02/2017 02:01 9,707,723 COLVAR_WT-Metad_160ns.xlsx 21/02/2017 03:24 1,796,069 COLVAR_WT-Metad_2height_water_30ns.xlsx 22/02/2017 02:09 2,204,377 COLVAR_WT-Metad_2height_water_36ns.xlsx 27/02/2017 04:05 2,108,555 COLVAR_WT-Metad_2height_water_50ns.opj 27/02/2017 04:27 5,303,187 COLVAR_WT-Metad_2height_water_50ns.xlsx 28/02/2017 01:36 3,919,520 COLVAR_WT-Metad_2height_water_65ns.xlsx 27/02/2017 06:21 205,162 rep6_water_x26y9.png 03/03/2017 08:12 76,648,279 COLVAR_WT-Metad_2height_water_92ns.xlsx 02/03/2017 17:12 149,072,802 HILLS 27/02/2017 03:40 113,765,485 HILLS_WT-Metad_160ns.opj 24/02/2017 04:37 81,362,643 HILLS_WT-Metad_160ns.xlsx 22/02/2017 02:16 23,418,332 HILLS_WT-Metad_2height_water_36ns.xlsx 28/02/2017 09:46 10,161,945 HILLS_WT-Metad_2height_water_50ns.opj 24/02/2017 04:12 38,951,177 HILLS_WT-Metad_2height_water_50ns.xlsx 28/02/2017 01:36 50,483,388 HILLS_WT-Metad_2height_water_65ns.xlsx 22/02/2017 02:13 220,469 lowestmin.gro 27/02/2017 06:11 252,401 rep6_water_x16y8.pdb 27/02/2017 06:18 174,634 rep6_water_x16y8.png 27/02/2017 07:27 227,437 rep6_water_x18y16.pdb 27/02/2017 08:09 218,580 rep6_water_x18y16.png 27/02/2017 06:11 252,401 rep6_water_x26y9.pdb 24/02/2017 03:30 252,401 rep6_x13y50.pdb 24/02/2017 03:41 187,214 rep6_x13y50.png 24/02/2017 03:28 252,401 rep6_x15y26.pdb 24/02/2017 03:38 251,733 rep6_x15y26.png 24/02/2017 03:34 252,401 rep6_x30y12.pdb 24/02/2017 03:43 206,696 rep6_x30y12.png 24/02/2017 03:19 1,673,856 rep6_x30y12.tga 27/02/2017 08:01 252,530 test.pdb 35 File(s) 597,615,611 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6\Plumed_test 22/11/2018 17:58 . 22/11/2018 17:58 .. 12/01/2017 09:13 558 #topol.top.1# 12/01/2017 09:17 534 #topol.top.2# 12/01/2017 09:18 534 #topol.top.3# 12/01/2017 09:16 258,748 minT_md901-1000_avg_vac_rep6.pdb 12/01/2017 08:37 1,851 npt.mdp 12/01/2017 10:42 258,748 rep6_edited.pdb 13/01/2017 03:16 143,824 rep6_newbox.gro 12/01/2017 09:05 868 Test.txt 12/01/2017 09:19 540 topol.top 22/11/2018 17:58 amber12sb.ff 22/11/2018 17:58 Plumed_input 9 File(s) 666,205 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6\Plumed_test\amber12sb.ff 22/11/2018 17:58 . 22/11/2018 17:58 .. 23/12/2015 07:16 16,384 .ffbonded.itp.swp 23/12/2015 07:16 2,591 aminoacids.arn 23/12/2015 07:16 10 aminoacids.c.tdb 23/12/2015 07:16 8,884 aminoacids.hdb 23/12/2015 07:16 10 aminoacids.n.tdb 23/12/2015 07:16 849 aminoacids.r2b 23/12/2015 07:16 80,213 aminoacids.rtp 23/12/2015 07:16 5,207 aminoacids.vsd 23/12/2015 07:16 4,362 atomtypes.atp 23/12/2015 07:16 116 dna.arn 23/12/2015 07:16 3,104 dna.hdb 23/12/2015 07:16 145 dna.r2b 23/12/2015 07:16 29,892 dna.rtp 23/12/2015 07:16 67,494 ffbonded.itp 23/12/2015 07:16 5,805 ffnonbonded.itp 23/12/2015 07:16 718 forcefield.doc 23/12/2015 07:16 947 forcefield.itp 23/12/2015 07:16 1,948 gbsa.itp 23/12/2015 07:16 2,164 ions.itp 23/12/2015 07:32 661 Makefile.am 23/12/2015 07:32 12,694 Makefile.in 23/12/2015 07:16 116 rna.arn 23/12/2015 07:16 4,104 rna.hdb 23/12/2015 07:16 145 rna.r2b 23/12/2015 07:16 30,277 rna.rtp 23/12/2015 07:16 746 spc.itp 23/12/2015 07:16 746 spce.itp 23/12/2015 07:16 802 tip3p.itp 23/12/2015 07:16 1,261 tip4p.itp 23/12/2015 07:16 1,317 tip4pew.itp 23/12/2015 07:16 1,870 tip5p.itp 23/12/2015 07:16 1,250 urea.itp 23/12/2015 07:16 214 watermodels.dat 33 File(s) 287,046 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6\Plumed_test\Plumed_input 22/11/2018 17:58 . 22/11/2018 17:58 .. 17/01/2017 01:58 3,400 groups_atomno.dat 17/01/2017 01:58 3,400 groups_residues.dat 16/01/2017 02:46 891 plumed_tar.dat 17/01/2017 03:09 955 plumed_tar_atomno.dat 17/01/2017 03:09 905 plumed_tar_molinfo.dat 5 File(s) 9,551 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6\Plumed_test_PT 22/11/2018 17:58 . 22/11/2018 17:58 .. 20/02/2017 09:26 7,742 COLVAR.0 20/02/2017 09:47 11,256 fes_0.dat 21/02/2017 07:56 95,421 replica_index.xvg 21/02/2017 07:56 95,421 replica_temp.xvg 4 File(s) 209,840 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure6\Plumed_test_PTmetad 22/11/2018 17:58 . 22/11/2018 17:58 .. 23/02/2017 02:50 57,756 COLVAR.0 23/02/2017 02:50 57,704 COLVAR.1 23/02/2017 02:50 57,700 COLVAR.2 23/02/2017 02:50 57,759 COLVAR.3 23/02/2017 02:50 57,768 COLVAR.4 23/02/2017 02:50 57,756 COLVAR.5 23/02/2017 05:42 706,299 replica_index.xvg 23/02/2017 05:42 706,299 replica_temp.xvg 8 File(s) 1,759,041 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure7 22/11/2018 17:58 . 22/11/2018 17:58 .. 29/11/2016 05:15 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:58 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure7\Averagaed structure_last100ns 22/11/2018 17:58 . 22/11/2018 17:58 .. 12/02/2016 06:56 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:18 258,748 minT_md901-1000_avg_vac_rep7.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure8 22/11/2018 17:58 . 22/11/2018 17:58 .. 29/11/2016 05:16 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:58 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure8\Averagaed structure_last100ns 22/11/2018 17:58 . 22/11/2018 17:58 .. 12/02/2016 06:56 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:18 258,748 minT_md901-1000_avg_vac_rep8.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure9 22/11/2018 17:58 . 22/11/2018 17:58 .. 29/11/2016 05:32 77,615,081 ntt3_md1-1000_trajout.trj 27/01/2016 05:52 7,761,581 ntt3_md901-1000_trajout.bin 22/11/2018 17:58 Averagaed structure_last100ns 2 File(s) 85,376,662 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\Structure9\Averagaed structure_last100ns 22/11/2018 17:58 . 22/11/2018 17:58 .. 12/02/2016 06:56 258,740 md901-1000_avg.pdb 15/02/2016 09:22 116,601 md901-1000_avg_vac.inpcrd 15/02/2016 09:22 1,379,053 md901-1000_avg_vac.prmtop 15/02/2016 04:18 258,748 minT_md901-1000_avg_vac_rep9.pdb 4 File(s) 2,013,142 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All domain_intial structure 27/11/2018 09:24 . 27/11/2018 09:24 .. 23/11/2018 13:45 Domain_5,6_link4,5and6 23/11/2018 13:45 Domain_5_linker4and5 23/11/2018 13:45 Domain_6_linker5and6 23/11/2018 13:45 N-terminal 27/11/2018 09:23 For initial silk structure 27/11/2018 09:23 Sequence in heavy chain 07/06/2018 07:52 398,598 Heavey chain cartoon_big.pptx 1 File(s) 398,598 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All domain_intial structure\Domain_5,6_link4,5and6 23/11/2018 13:45 . 23/11/2018 13:45 .. 24/04/2017 16:53 355,227 Domain_5_6_linker4_5_6.pdb 1 File(s) 355,227 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All domain_intial structure\Domain_5_linker4and5 23/11/2018 13:45 . 23/11/2018 13:45 .. 24/04/2017 16:40 219,471 Domain_5_linker4and5.pdb 1 File(s) 219,471 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All domain_intial structure\Domain_6_linker5and6 23/11/2018 13:45 . 23/11/2018 13:45 .. 20/04/2017 12:33 47,719 Domain_6.5.pdb 21/04/2017 10:09 76,312 Domain_6.5_6.4.pdb 21/04/2017 10:24 102,880 Domain_6.5_6.4_6.3.pdb 21/04/2017 10:47 117,703 Domain_6.5_6.4_6.3_6.2.pdb 21/04/2017 11:09 141,841 Domain_6.5_6.4_6.3_6.2_6.1.pdb 21/04/2017 12:34 185,532 Domain_6.5_6.4_6.3_6.2_6.1_linker5&6_cleaned.pdb 6 File(s) 671,987 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All domain_intial structure\N-terminal 23/11/2018 13:45 . 23/11/2018 13:45 .. 21/04/2017 14:35 95,572 3ua0 .pdb 21/04/2017 14:46 50,739 3ua0_cut.pdb 10/08/2017 07:35 21,440 3ua0_cut2.pdb 3 File(s) 167,751 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All domain_intial structure\For initial silk structure 27/11/2018 09:23 . 27/11/2018 09:23 .. 25/04/2017 11:45 15,790 All silk sequences for computational modelling.docx 21/04/2017 14:47 13,854 N-terminal.docx 21/04/2017 12:34 12,279 Silk domain 6_and linker5and6.docx 24/04/2017 16:28 12,385 Silk domain5,6_and linker4,5,6.docx 4 File(s) 54,308 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\1. Multidomain_silk structure\All domain_intial structure\Sequence in heavy chain 27/11/2018 09:23 . 27/11/2018 09:23 .. 27/02/2015 10:26 16,621 Fibroin heavy chain.docx 31/10/2017 17:10 11,543 Fibroin heavy chain_amorphous.docx 31/10/2017 17:11 15,661 Fibroin heavy chain_C-terminal.docx 31/10/2017 17:10 16,742 Fibroin heavy chain_crystalline.docx 31/10/2017 17:11 15,733 Fibroin heavy chain_N-terminal.docx 28/10/2017 12:23 17,082 Fibroin heavy chain_onlycrystallineandamorphous.docx 28/10/2017 11:55 17,023 Fibroin heavy chain_seperatedcrystallineandamorphous.docx 7 File(s) 110,405 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions 23/11/2018 16:28 . 23/11/2018 16:28 .. 23/11/2018 09:17 2018_02_07_Silk_dox_pH4 23/11/2018 09:34 2018_02_07_Silk_dox_pH7.4 23/11/2018 09:51 2018_02_11_3UA0_pH4 23/11/2018 11:58 2018_02_11_3UA0_pH7.4 23/11/2018 10:24 2018_02_14_Silk_highbetasheet_pH4 23/11/2018 10:41 2018_02_14_Silk_highbetasheet_pH7.4 23/11/2018 10:58 2018_02_15_silk_highamourphous_pH4 23/11/2018 11:15 2018_02_15_silk_highamourphous_pH7.4 23/11/2018 08:59 Doxorubicin 0 File(s) 0 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4 23/11/2018 09:17 . 23/11/2018 09:17 .. 20/02/2018 09:13 6,841,542 confout.part0002.gro 07/02/2018 16:01 3,301 dox_GMX_ligand_protonated.gro 07/02/2018 15:46 7,263 dox_GMX_ligand_protonated.pdb 07/02/2018 14:07 3,212 dox_protonated_GMX.gro 07/02/2018 20:52 55,954 dox_protonated_GMX.itp.top 07/02/2018 14:07 57,506 dox_protonated_GMX.top 10/02/2018 14:40 431,399 mindist_silk_dox_pH4andpH7.4.opj 07/02/2018 15:12 260,950 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4.pdb 07/02/2018 21:41 4,461,894 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4npt.gro 08/02/2018 08:23 6,841,542 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt.gro 09/02/2018 14:42 316,317 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt_nowat.gro 12/02/2018 11:02 366,717 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt_nowat.pdb 12/02/2018 04:20 6,841,542 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt.gro 12/02/2018 10:23 14,285,355,108 nvt_md_tar.trr 20/02/2018 08:05 21,438,741,324 traj.part0002.trr 23/11/2018 09:17 Discovery studio_interactiondistance 23/11/2018 09:17 hbond_pH4 23/11/2018 09:17 mindist_silk_dox_pH4_50ns 23/11/2018 09:17 mindist_silk_dox_pH4_wholerjatories_1to20ns 23/11/2018 09:17 No.ofH-bondtoElectrostatic 23/11/2018 09:17 Otherfiles_workstation3 23/11/2018 09:17 rerun_energy 23/11/2018 09:17 RMSD 23/11/2018 11:58 VMD 15 File(s) 35,750,585,571 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\Discovery studio_interactiondistance 23/11/2018 09:17 . 23/11/2018 09:17 .. 21/02/2018 10:57 366,717 confout.part0002_50ns.pdb 21/02/2018 14:43 998,471 confout.part0002_50ns_interaction.dsv 23/02/2018 10:56 14,974 H-bonds_info_pH4.xlsx 23/11/2018 09:17 LigPlot 3 File(s) 1,380,162 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\Discovery studio_interactiondistance\LigPlot 23/11/2018 09:17 . 23/11/2018 09:17 .. 21/02/2018 16:02 12,026 confout.part0002_50ns_dox308.drw 21/02/2018 16:09 216,244 confout.part0002_50ns_dox308.jpg 21/02/2018 15:48 81,456 confout.part0002_50ns_dox308.pdb 03/11/2018 15:46 12,011 confout.part0002_50ns_dox308_afterviva.drw 03/11/2018 15:47 84,186 confout.part0002_50ns_dox308_afterviva.JPG 5 File(s) 405,923 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\hbond_pH4 23/11/2018 09:17 . 23/11/2018 09:17 .. 21/02/2018 11:55 1,908 hbdist50ns.xvg 12/02/2018 12:05 70,512 hbnum_1to20ns.xvg 27/02/2018 14:16 95,311 hbnum_1to50ns_pH4_pH7.4.xlsx 20/02/2018 09:57 105,594 hbnum_20to50ns.xvg 21/02/2018 11:55 557 hbond_50ns.xvg 21/02/2018 11:55 639 nhbdist50ns.xvg 07/03/2018 16:01 108,143 No.H-bond_stable_pH4_pH7.4.jpg 07/03/2018 16:01 251,404 Number of h_bond_pH7.4and4.pzfx 8 File(s) 634,068 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\mindist_silk_dox_pH4_50ns 23/11/2018 09:17 . 23/11/2018 09:17 .. 20/02/2018 15:00 547 mindist_dox1.xvg 20/02/2018 15:00 519 mindist_dox10.xvg 20/02/2018 15:00 551 mindist_dox11.xvg 20/02/2018 15:00 550 mindist_dox12.xvg 20/02/2018 15:00 542 mindist_dox13.xvg 20/02/2018 15:00 547 mindist_dox14.xvg 20/02/2018 15:00 546 mindist_dox15.xvg 20/02/2018 15:00 558 mindist_dox16.xvg 20/02/2018 15:00 543 mindist_dox17.xvg 20/02/2018 15:00 534 mindist_dox18.xvg 20/02/2018 15:00 542 mindist_dox19.xvg 20/02/2018 15:00 546 mindist_dox2.xvg 20/02/2018 15:00 558 mindist_dox20.xvg 20/02/2018 15:00 517 mindist_dox3.xvg 20/02/2018 15:00 534 mindist_dox4.xvg 20/02/2018 15:00 535 mindist_dox5.xvg 20/02/2018 15:00 547 mindist_dox6.xvg 20/02/2018 15:00 554 mindist_dox7.xvg 20/02/2018 15:00 552 mindist_dox8.xvg 20/02/2018 15:00 534 mindist_dox9.xvg 22/02/2018 10:00 10,425 Mindist_silk_pH4_pH7.4.xlsx 07/03/2018 15:54 76,490 Mindist_silk_pH4_pH7.4_histogram.jpg 07/03/2018 15:53 10,403 Mindist_silk_pH4_pH7.4_histogram.pzfx 23 File(s) 108,174 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\mindist_silk_dox_pH4_wholerjatories_1to20ns 23/11/2018 09:17 . 23/11/2018 09:17 .. 10/02/2018 13:20 397,718 mindist_alldox_silk_pH4.xlsx 10/02/2018 12:15 15,019 mindist_dox10_pH4.xvg 10/02/2018 12:15 15,005 mindist_dox11_pH4.xvg 10/02/2018 12:15 14,996 mindist_dox12_pH4.xvg 10/02/2018 12:15 15,005 mindist_dox13_pH4.xvg 10/02/2018 12:16 15,001 mindist_dox14_pH4.xvg 10/02/2018 12:16 14,986 mindist_dox15_pH4.xvg 10/02/2018 12:16 15,014 mindist_dox16_pH4.xvg 10/02/2018 12:16 15,003 mindist_dox17_pH4.xvg 10/02/2018 12:16 15,016 mindist_dox18_pH4.xvg 10/02/2018 12:16 15,017 mindist_dox19_pH4.xvg 10/02/2018 12:12 14,999 mindist_dox1_pH4.xvg 10/02/2018 12:17 15,018 mindist_dox20_pH4.xvg 10/02/2018 12:13 14,985 mindist_dox2_pH4.xvg 10/02/2018 12:13 15,010 mindist_dox3_pH4.xvg 10/02/2018 12:13 15,030 mindist_dox4_pH4.xvg 10/02/2018 12:13 15,008 mindist_dox5_pH4.xvg 10/02/2018 12:14 15,003 mindist_dox6_pH4.xvg 10/02/2018 12:14 15,016 mindist_dox7_pH4.xvg 10/02/2018 12:14 14,994 mindist_dox8_pH4.xvg 10/02/2018 12:14 15,007 mindist_dox9_pH4.xvg 21 File(s) 697,850 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\No.ofH-bondtoElectrostatic 23/11/2018 09:17 . 23/11/2018 09:17 .. 26/02/2018 14:45 73,640 No.Hbonds_electrostatic.jpg 27/02/2018 14:14 22,640 No.Hbonds_Electrostatics.pzfx 2 File(s) 96,280 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\Otherfiles_workstation3 23/11/2018 09:17 . 23/11/2018 09:17 .. 20/02/2018 09:13 6,841,542 confout.part0002.gro 10/02/2017 04:39 55,071 dox_GMX1.itp 07/02/2018 16:01 3,301 dox_GMX_ligand_protonated.gro 07/02/2018 15:46 7,263 dox_GMX_ligand_protonated.pdb 07/02/2018 14:07 3,212 dox_protonated_GMX.gro 07/02/2018 20:52 55,954 dox_protonated_GMX.itp 07/02/2018 14:07 57,506 dox_protonated_GMX.top 07/02/2018 17:09 2,919 em1.mdp 07/02/2018 21:14 3,174,732 em1.tpr 22/02/2018 10:45 8,312 ener.edr 22/02/2018 10:38 703 energy_col_ri305to310.xvg 22/02/2018 10:43 757 energy_col_ri311to317.xvg 22/02/2018 10:46 759 energy_col_ri318to324.xvg 12/02/2018 14:00 352,752 energy_Coulomb_1to20ns.xvg 20/02/2018 11:54 303,963 energy_Coulomb_20to50ns.xvg 12/02/2018 14:20 193,547 energy_LJ_1to20ns.xvg 20/02/2018 11:55 291,863 energy_LJ_20to50ns.xvg 22/02/2018 10:38 687 energy_LJ_ri305to310.xvg 22/02/2018 10:44 717 energy_LJ_ri311to317.xvg 22/02/2018 10:46 741 energy_LJ_ri318to324.xvg 21/02/2018 11:55 1,908 hbdist.xvg 20/02/2018 09:32 70,546 hbnum_1to20ns.xvg 20/02/2018 09:57 105,594 hbnum_20to50ns.xvg 21/02/2018 11:55 557 hbond_50ns.xvg 09/02/2018 16:09 131,076 index.ndx 22/02/2018 10:21 2,427,530 index_50ns.ndx 22/02/2018 10:45 18,797 md.log 22/02/2018 10:45 11,316 mdout.mdp 21/02/2018 11:55 639 nhbdist.xvg 08/02/2018 10:39 8,294 nohup.out 07/02/2018 17:09 1,842 npt_Eq1_tar.mdp 08/02/2018 08:03 3,174,680 npt_Eq1_tar.tpr 07/02/2018 20:54 144,227 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4.gro 07/02/2018 15:12 260,950 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4.pdb 07/02/2018 20:55 144,227 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox.gro 07/02/2018 21:13 206,327 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox.gro 07/02/2018 21:13 4,461,932 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat.gro 07/02/2018 21:41 4,461,894 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4npt.gro 08/02/2018 08:23 6,841,542 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt.gro 09/02/2018 14:42 316,317 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt_nowat.gro 12/02/2018 04:20 6,841,542 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt.gro 12/02/2018 10:47 316,319 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_at10ns.gro 12/02/2018 10:47 316,319 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_at15ns.gro 12/02/2018 10:47 316,319 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_at20ns.gro 12/02/2018 10:47 316,318 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_at5ns.gro 12/02/2018 13:45 1,905 nvt_md_energygrp_tar.mdp 12/02/2018 13:47 3,571,328 nvt_md_energygrp_tar.tpr 20/02/2018 10:37 3,571,328 nvt_md_energygrp_tar_20to50.tpr 22/02/2018 10:39 2,019 nvt_md_energygrp_tar_50ns_ri305to310.mdp 22/02/2018 10:40 1,983 nvt_md_energygrp_tar_50ns_ri311to317.mdp 22/02/2018 10:41 3,572,040 nvt_md_energygrp_tar_50ns_ri311to317.tpr 22/02/2018 10:45 1,939 nvt_md_energygrp_tar_50ns_ri318to324.mdp 22/02/2018 10:45 3,572,040 nvt_md_energygrp_tar_50ns_ri318to324.tpr 22/02/2018 10:34 3,571,968 nvt_md_energygrp_tar_at50ns.tpr 08/02/2018 15:39 1,842 nvt_md_tar.mdp 08/02/2018 15:40 3,174,680 nvt_md_tar.tpr 14/02/2018 10:33 3,174,680 nvt_md_tar_extend30ns.tpr 07/02/2018 20:54 54,275 posre.itp 20/02/2018 17:56 53,488 rmsd_1to20ns.xvg 20/02/2018 18:02 81,535 rmsd_20to50nsns.xvg 08/02/2018 10:27 2,381,324 state.cpt 08/02/2018 10:27 2,381,324 state_prev.cpt 07/02/2018 21:14 911,410 topol.top 22/02/2018 10:45 3,569,592 traj.trr 23/11/2018 09:17 amber12sb.ff 23/11/2018 09:17 mindist_50ns 23/11/2018 09:17 mindist_silk_dox_pH4_20ns 64 File(s) 75,904,013 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\Otherfiles_workstation3\amber12sb.ff 23/11/2018 09:17 . 23/11/2018 09:17 .. 16/02/2017 03:09 2,591 aminoacids.arn 16/02/2017 03:09 10 aminoacids.c.tdb 16/02/2017 03:09 8,884 aminoacids.hdb 16/02/2017 03:09 10 aminoacids.n.tdb 16/02/2017 03:09 849 aminoacids.r2b 16/02/2017 03:09 80,213 aminoacids.rtp 16/02/2017 03:09 5,207 aminoacids.vsd 16/02/2017 03:09 4,362 atomtypes.atp 16/02/2017 03:09 116 dna.arn 16/02/2017 03:09 3,104 dna.hdb 16/02/2017 03:09 145 dna.r2b 16/02/2017 03:09 29,892 dna.rtp 16/02/2017 03:09 55,135 dox_GMX1.itp 16/02/2017 03:09 67,494 ffbonded.itp 16/02/2017 03:09 5,945 ffnonbonded.itp 16/02/2017 03:09 718 forcefield.doc 16/02/2017 03:09 947 forcefield.itp 16/02/2017 03:09 2,202 gbsa.itp 16/02/2017 03:09 2,164 ions.itp 16/02/2017 03:09 661 Makefile.am 16/02/2017 03:09 12,694 Makefile.in 16/02/2017 03:09 116 rna.arn 16/02/2017 03:09 4,104 rna.hdb 16/02/2017 03:09 145 rna.r2b 16/02/2017 03:09 30,277 rna.rtp 16/02/2017 03:09 746 spc.itp 16/02/2017 03:09 746 spce.itp 16/02/2017 03:09 802 tip3p.itp 16/02/2017 03:09 1,261 tip4p.itp 16/02/2017 03:09 1,317 tip4pew.itp 16/02/2017 03:09 1,870 tip5p.itp 16/02/2017 03:09 1,250 urea.itp 16/02/2017 03:09 214 watermodels.dat 33 File(s) 326,191 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\Otherfiles_workstation3\mindist_50ns 23/11/2018 09:17 . 23/11/2018 09:17 .. 20/02/2018 15:00 547 mindist_dox1.xvg 20/02/2018 15:00 519 mindist_dox10.xvg 20/02/2018 15:00 551 mindist_dox11.xvg 20/02/2018 15:00 550 mindist_dox12.xvg 20/02/2018 15:00 542 mindist_dox13.xvg 20/02/2018 15:00 547 mindist_dox14.xvg 20/02/2018 15:00 546 mindist_dox15.xvg 20/02/2018 15:00 558 mindist_dox16.xvg 20/02/2018 15:00 543 mindist_dox17.xvg 20/02/2018 15:00 534 mindist_dox18.xvg 20/02/2018 15:00 542 mindist_dox19.xvg 20/02/2018 15:00 546 mindist_dox2.xvg 20/02/2018 15:00 558 mindist_dox20.xvg 20/02/2018 15:00 517 mindist_dox3.xvg 20/02/2018 15:00 534 mindist_dox4.xvg 20/02/2018 15:00 535 mindist_dox5.xvg 20/02/2018 15:00 547 mindist_dox6.xvg 20/02/2018 15:00 554 mindist_dox7.xvg 20/02/2018 15:00 552 mindist_dox8.xvg 20/02/2018 15:00 534 mindist_dox9.xvg 20 File(s) 10,856 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\Otherfiles_workstation3\mindist_silk_dox_pH4_20ns 23/11/2018 09:17 . 23/11/2018 09:17 .. 10/02/2018 13:22 15,019 mindist_dox10_pH4.xvg 10/02/2018 13:22 15,005 mindist_dox11_pH4.xvg 10/02/2018 13:22 14,996 mindist_dox12_pH4.xvg 10/02/2018 13:22 15,005 mindist_dox13_pH4.xvg 10/02/2018 13:22 15,001 mindist_dox14_pH4.xvg 10/02/2018 13:22 14,986 mindist_dox15_pH4.xvg 10/02/2018 13:22 15,014 mindist_dox16_pH4.xvg 10/02/2018 13:22 15,003 mindist_dox17_pH4.xvg 10/02/2018 13:22 15,016 mindist_dox18_pH4.xvg 10/02/2018 13:22 15,017 mindist_dox19_pH4.xvg 10/02/2018 13:22 14,999 mindist_dox1_pH4.xvg 10/02/2018 13:22 15,018 mindist_dox20_pH4.xvg 10/02/2018 13:22 14,985 mindist_dox2_pH4.xvg 10/02/2018 13:22 15,010 mindist_dox3_pH4.xvg 10/02/2018 13:22 15,030 mindist_dox4_pH4.xvg 10/02/2018 13:22 15,008 mindist_dox5_pH4.xvg 10/02/2018 13:22 15,003 mindist_dox6_pH4.xvg 10/02/2018 13:22 15,016 mindist_dox7_pH4.xvg 10/02/2018 13:22 14,994 mindist_dox8_pH4.xvg 10/02/2018 13:22 15,007 mindist_dox9_pH4.xvg 20 File(s) 300,132 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\rerun_energy 23/11/2018 09:17 . 23/11/2018 09:17 .. 23/02/2018 12:09 123,351 All_energy_pH4.jpg 23/02/2018 12:09 112,085 All_energy_pH7.4.jpg 22/02/2018 14:44 101,837 ColombEnergy_stable_pH4_pH7.4.jpg 12/02/2018 14:00 352,752 energy_Coulamb_1to20ns.xvg 20/02/2018 11:54 303,963 energy_Coulomb_20to50ns.xvg 27/02/2018 14:27 2,444,547 Energy_coulomb_lennard_jones_pH4_pH7.4.xlsx 12/02/2018 14:20 193,547 energy_LJ_1to20ns.xvg 20/02/2018 11:55 291,863 energy_LJ_20to50ns.xvg 23/02/2018 12:10 1,932,367 Energy_silkstable_pH4_7.4.pzfx 22/02/2018 14:45 91,881 LJEnergy_stable_pH4_pH7.4.jpg 12/02/2018 13:45 1,905 nvt_md_energygrp_tar.mdp 22/02/2018 14:45 94,417 TotalEnergy_stable_pH4_pH7.4.jpg 23/11/2018 09:17 At50ns_forLigplot 12 File(s) 6,044,515 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\rerun_energy\At50ns_forLigplot 23/11/2018 09:17 . 23/11/2018 09:17 .. 22/02/2018 10:38 703 energy_col_ri305to310.xvg 22/02/2018 10:43 757 energy_col_ri311to317.xvg 22/02/2018 10:46 759 energy_col_ri318to324.xvg 22/02/2018 15:52 14,191 Energy_eachdox_at50ns_pH4_pH7.4.xlsx 22/02/2018 10:38 687 energy_LJ_ri305to310.xvg 22/02/2018 10:44 717 energy_LJ_ri311to317.xvg 22/02/2018 10:46 741 energy_LJ_ri318to324.xvg 7 File(s) 18,555 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\RMSD 23/11/2018 09:17 . 23/11/2018 09:17 .. 20/02/2018 17:56 53,488 rmsd_1to20ns.xvg 21/02/2018 09:08 182,214 RMSD_1to50ns.xlsx 20/02/2018 18:02 81,535 rmsd_20to50nsns.xvg 3 File(s) 317,237 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH4\VMD 23/11/2018 11:58 . 23/11/2018 11:58 .. 27/02/2018 10:50 5,000,500 2D_LigPlot_silk_3AU0_50ns.jpg 04/11/2018 13:12 3,699,241 2D_LigPlot_silk_3AU0_50ns.pptx 27/02/2018 10:14 4,613,727 All_energy_1to50ns.jpg 27/02/2018 10:05 2,909,711 All_h_bonds_1to50ns.jpg 26/02/2018 10:42 4,389,903 AmorphousSilk_2D_Hbond_Energy.jpg 26/02/2018 10:41 4,337,007 Betasheet_2D_Hbond_Energy.jpg 20/02/2018 11:35 243,948 confout.part0002_50ns.jpg 20/02/2018 11:34 5,462,418 confout.part0002_50ns.tga 20/02/2018 11:33 23,693 confout.part0002_50ns.vmd 23/02/2018 15:59 4,075,146 Nterminus_2D_Hbond_Energy.jpg 08/02/2018 08:23 6,841,542 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt.gro 18/02/2018 09:54 355,140 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt.jpg 18/02/2018 09:50 5,462,418 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt.tga 18/02/2018 09:49 23,834 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt.vmd 12/02/2018 04:20 6,841,542 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt.gro 18/02/2018 09:45 330,949 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_20ns.jpg 18/02/2018 09:44 5,462,418 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_20ns.tga 18/02/2018 09:44 23,764 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_20ns.vmd 22/02/2018 12:04 2,918,849 Snap shot_VMD_silk_3AU0_20 ns.pptx 26/02/2018 16:06 4,832,873 Snap shot_VMD_silk_3AU0_histogram_50ns.jpg 23/02/2018 15:46 4,390,354 StableSilk_2D_Hbond_Energy.jpg 21 File(s) 72,238,977 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4 23/11/2018 09:34 . 23/11/2018 09:34 .. 20/02/2018 00:31 6,840,921 confout.part0002.gro 09/02/2018 10:11 11,897,760 em1.trr 07/02/2018 15:24 260,221 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4.pdb 09/02/2018 10:04 4,461,522 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat.gro 10/02/2018 12:04 315,696 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_b4nvt_nowat.gro 12/02/2018 11:32 365,997 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_b4nvt_nowat.pdb 13/02/2018 00:23 6,840,921 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt.gro 12/02/2018 11:42 361,551 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt_at10ns.pdb 15/02/2018 14:52 365,997 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt_at20ns.pdb 14/02/2018 11:58 14,284,058,460 nvt_md_tar.trr 10/02/2018 12:03 63,409,992 nvt_md_tar_nowat_5ns.trr 20/02/2018 09:29 21,443,933,840 traj.part0002.trr 23/11/2018 09:34 DiscoveryStudio_interactiondistace 23/11/2018 09:34 hbond_pH7.4 23/11/2018 09:34 mindist_silk_dox_pH7.4_50ns 23/11/2018 09:34 mindist_silk_dox_pH7.4_wholerjatories_1to20ns 23/11/2018 09:34 Otherfiles_workstation3 23/11/2018 09:34 rerun_energy 23/11/2018 09:34 VMD 12 File(s) 35,823,112,878 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\DiscoveryStudio_interactiondistace 23/11/2018 09:34 . 23/11/2018 09:34 .. 21/02/2018 10:58 365,997 confout.part0002_50ns.pdb 22/02/2018 11:48 1,014,898 confout.part0002_50ns_interaction.dsv 23/02/2018 09:46 14,029 H-bonds_info_pH7.4.xlsx 23/11/2018 09:34 Ligplot 3 File(s) 1,394,924 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\DiscoveryStudio_interactiondistace\Ligplot 23/11/2018 09:34 . 23/11/2018 09:34 .. 22/02/2018 12:00 12,909 confout.part0002_50ns_dox306.drw 22/02/2018 12:02 199,568 confout.part0002_50ns_dox306.jpg 22/02/2018 11:54 11,154 confout.part0002_50ns_dox324.drw 22/02/2018 11:57 298,181 confout.part0002_50ns_dox324.jpg 22/02/2018 11:56 52,562 confout.part0002_50ns_dox324.pdb 03/11/2018 15:48 11,139 confout.part0002_50ns_dox324_afterviva.drw 03/11/2018 15:49 109,077 confout.part0002_50ns_dox324_afterviva.JPG 7 File(s) 694,590 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\hbond_pH7.4 23/11/2018 09:34 . 23/11/2018 09:34 .. 14/02/2018 13:59 70,512 hbnum1to20ns.xvg 20/02/2018 09:55 105,660 hbnum20to50ns.xvg 2 File(s) 176,172 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\mindist_silk_dox_pH7.4_50ns 23/11/2018 09:34 . 23/11/2018 09:34 .. 20/02/2018 15:13 547 mindist_dox1.xvg 20/02/2018 15:13 547 mindist_dox10.xvg 20/02/2018 15:13 519 mindist_dox11.xvg 20/02/2018 15:13 551 mindist_dox12.xvg 20/02/2018 15:13 558 mindist_dox13.xvg 20/02/2018 15:13 533 mindist_dox14.xvg 20/02/2018 15:13 528 mindist_dox15.xvg 20/02/2018 15:13 534 mindist_dox16.xvg 20/02/2018 15:13 551 mindist_dox17.xvg 20/02/2018 15:13 550 mindist_dox18.xvg 20/02/2018 15:13 546 mindist_dox19.xvg 20/02/2018 15:13 533 mindist_dox2.xvg 20/02/2018 15:13 528 mindist_dox20.xvg 20/02/2018 15:13 535 mindist_dox3.xvg 20/02/2018 15:13 546 mindist_dox4.xvg 20/02/2018 15:13 542 mindist_dox5.xvg 20/02/2018 15:13 547 mindist_dox6.xvg 20/02/2018 15:13 562 mindist_dox7.xvg 20/02/2018 15:13 517 mindist_dox8.xvg 20/02/2018 15:13 547 mindist_dox9.xvg 20 File(s) 10,821 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\mindist_silk_dox_pH7.4_wholerjatories_1to20ns 23/11/2018 09:34 . 23/11/2018 09:34 .. 10/02/2018 13:08 325,390 mindist_alldox_silk_pH7.4.xlsx 10/02/2018 12:42 16,100 mindist_dox10_pH7.4.xvg 10/02/2018 12:42 16,093 mindist_dox11_pH7.4.xvg 10/02/2018 12:42 16,086 mindist_dox12_pH7.4.xvg 10/02/2018 12:42 16,116 mindist_dox13_pH7.4.xvg 10/02/2018 12:43 16,101 mindist_dox14_pH7.4.xvg 10/02/2018 12:43 16,093 mindist_dox15_pH7.4.xvg 10/02/2018 12:43 16,116 mindist_dox16_pH7.4.xvg 10/02/2018 12:43 16,094 mindist_dox17_pH7.4.xvg 10/02/2018 12:43 16,102 mindist_dox18_pH7.4.xvg 10/02/2018 12:43 16,094 mindist_dox19_pH7.4.xvg 10/02/2018 12:54 16,114 mindist_dox1_pH7.4.xvg 10/02/2018 12:48 16,094 mindist_dox20_pH7.4.xvg 10/02/2018 12:40 16,104 mindist_dox2_pH7.4.xvg 10/02/2018 12:40 16,068 mindist_dox3_pH7.4.xvg 10/02/2018 12:40 16,099 mindist_dox4_pH7.4.xvg 10/02/2018 12:40 16,068 mindist_dox5_pH7.4.xvg 10/02/2018 12:40 16,092 mindist_dox6_pH7.4.xvg 10/02/2018 12:40 16,087 mindist_dox7_pH7.4.xvg 10/02/2018 12:41 16,094 mindist_dox8_pH7.4.xvg 10/02/2018 12:41 16,087 mindist_dox9_pH7.4.xvg 21 File(s) 647,292 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\Otherfiles_workstation3 23/11/2018 09:34 . 23/11/2018 09:34 .. 20/02/2018 15:10 6,840,921 confout.part0002.gro 09/02/2018 09:18 55,071 dox_GMX1.itp 09/02/2018 09:18 3,301 dox_GMX_ligand_protonated.gro 09/02/2018 09:18 7,263 dox_GMX_ligand_protonated.pdb 09/02/2018 09:18 3,212 dox_protonated_GMX.gro 09/02/2018 09:18 55,954 dox_protonated_GMX.itp 09/02/2018 09:18 57,506 dox_protonated_GMX.top 09/02/2018 09:18 2,919 em1.mdp 09/02/2018 10:19 3,170,892 em1.tpr 22/02/2018 11:08 41,592 ener.edr 22/02/2018 11:12 1,387 energy_col_ri305to324.xvg 14/02/2018 15:28 202,661 energy_Coulomb_1to20ns.xvg 20/02/2018 11:56 304,793 energy_Coulomb_20to50ns.xvg 14/02/2018 15:28 192,582 energy_LJ_1to20ns.xvg 20/02/2018 11:57 291,217 energy_LJ_20to50ns.xvg 22/02/2018 11:17 1,355 energy_LJ_ri305to324.xvg 14/02/2018 13:59 70,512 hbnum1to20ns.xvg 20/02/2018 09:55 105,660 hbnum20to50ns.xvg 10/02/2018 12:11 131,076 index.ndx 22/02/2018 11:05 2,427,305 index_50ns_pH7.4.ndx 22/02/2018 11:08 19,931 md.log 22/02/2018 11:05 11,394 mdout.mdp 12/02/2018 11:55 46,318 mindist.xvg 09/02/2018 09:18 1,842 npt_Eq1_tar.mdp 09/02/2018 10:57 3,170,840 npt_Eq1_tar.tpr 09/02/2018 10:02 143,817 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4.gro 07/02/2018 15:24 260,221 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4.pdb 09/02/2018 10:03 143,817 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox.gro 09/02/2018 10:03 205,917 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox.gro 09/02/2018 10:04 4,461,522 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat.gro 09/02/2018 10:48 4,461,489 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_b4npt.gro 09/02/2018 11:18 6,840,921 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_b4nvt.gro 13/02/2018 00:23 6,840,921 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt.gro 12/02/2018 11:42 361,551 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt_at10ns.pdb 12/02/2018 13:45 1,905 nvt_md_energygrp_tar.mdp 14/02/2018 14:04 3,567,452 nvt_md_energygrp_tar.tpr 20/02/2018 10:35 3,567,452 nvt_md_energygrp_tar_20to50.tpr 22/02/2018 11:03 2,017 nvt_md_energygrp_tar_50ns_ri305to324.mdp 22/02/2018 11:05 3,569,848 nvt_md_energygrp_tar_50ns_ri305to324.tpr 09/02/2018 09:18 1,842 nvt_md_tar.mdp 09/02/2018 11:25 3,170,840 nvt_md_tar.tpr 14/02/2018 10:45 3,170,840 nvt_md_tar_extend30ns.tpr 09/02/2018 10:02 54,275 posre.itp 09/02/2018 11:18 2,380,524 state.cpt 09/02/2018 11:18 2,380,524 state_prev.cpt 09/02/2018 10:19 908,513 topol.top 22/02/2018 11:08 3,569,268 traj.trr 23/11/2018 09:34 amber12sb.ff 23/11/2018 09:34 mindist_50ns 23/11/2018 09:34 mindist_silk_dox_pH7.4 47 File(s) 67,282,980 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\Otherfiles_workstation3\amber12sb.ff 23/11/2018 09:34 . 23/11/2018 09:34 .. 09/02/2018 09:20 2,591 aminoacids.arn 09/02/2018 09:20 10 aminoacids.c.tdb 09/02/2018 09:20 8,884 aminoacids.hdb 09/02/2018 09:20 10 aminoacids.n.tdb 09/02/2018 09:20 849 aminoacids.r2b 09/02/2018 09:20 80,213 aminoacids.rtp 09/02/2018 09:20 5,207 aminoacids.vsd 09/02/2018 09:20 4,362 atomtypes.atp 09/02/2018 09:20 116 dna.arn 09/02/2018 09:20 3,104 dna.hdb 09/02/2018 09:20 145 dna.r2b 09/02/2018 09:20 29,892 dna.rtp 09/02/2018 09:20 55,135 dox_GMX1.itp 09/02/2018 09:20 67,494 ffbonded.itp 09/02/2018 09:20 5,945 ffnonbonded.itp 09/02/2018 09:20 718 forcefield.doc 09/02/2018 09:20 947 forcefield.itp 09/02/2018 09:20 2,202 gbsa.itp 09/02/2018 09:20 2,164 ions.itp 09/02/2018 09:20 661 Makefile.am 09/02/2018 09:20 12,694 Makefile.in 09/02/2018 09:20 116 rna.arn 09/02/2018 09:20 4,104 rna.hdb 09/02/2018 09:20 145 rna.r2b 09/02/2018 09:20 30,277 rna.rtp 09/02/2018 09:20 746 spc.itp 09/02/2018 09:20 746 spce.itp 09/02/2018 09:20 802 tip3p.itp 09/02/2018 09:20 1,261 tip4p.itp 09/02/2018 09:20 1,317 tip4pew.itp 09/02/2018 09:20 1,870 tip5p.itp 09/02/2018 09:20 1,250 urea.itp 09/02/2018 09:20 214 watermodels.dat 33 File(s) 326,191 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\Otherfiles_workstation3\mindist_50ns 23/11/2018 09:34 . 23/11/2018 09:34 .. 20/02/2018 15:13 547 mindist_dox1.xvg 20/02/2018 15:13 547 mindist_dox10.xvg 20/02/2018 15:13 519 mindist_dox11.xvg 20/02/2018 15:13 551 mindist_dox12.xvg 20/02/2018 15:13 558 mindist_dox13.xvg 20/02/2018 15:13 533 mindist_dox14.xvg 20/02/2018 15:13 528 mindist_dox15.xvg 20/02/2018 15:13 534 mindist_dox16.xvg 20/02/2018 15:13 551 mindist_dox17.xvg 20/02/2018 15:13 550 mindist_dox18.xvg 20/02/2018 15:13 546 mindist_dox19.xvg 20/02/2018 15:13 533 mindist_dox2.xvg 20/02/2018 15:13 528 mindist_dox20.xvg 20/02/2018 15:13 535 mindist_dox3.xvg 20/02/2018 15:13 546 mindist_dox4.xvg 20/02/2018 15:13 542 mindist_dox5.xvg 20/02/2018 15:13 547 mindist_dox6.xvg 20/02/2018 15:13 562 mindist_dox7.xvg 20/02/2018 15:13 517 mindist_dox8.xvg 20/02/2018 15:13 547 mindist_dox9.xvg 20 File(s) 10,821 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\Otherfiles_workstation3\mindist_silk_dox_pH7.4 23/11/2018 09:34 . 23/11/2018 09:34 .. 10/02/2018 13:21 16,100 mindist_dox10_pH7.4.xvg 10/02/2018 13:21 16,093 mindist_dox11_pH7.4.xvg 10/02/2018 13:21 16,086 mindist_dox12_pH7.4.xvg 10/02/2018 13:21 16,116 mindist_dox13_pH7.4.xvg 10/02/2018 13:21 16,101 mindist_dox14_pH7.4.xvg 10/02/2018 13:21 16,093 mindist_dox15_pH7.4.xvg 10/02/2018 13:21 16,116 mindist_dox16_pH7.4.xvg 10/02/2018 13:21 16,094 mindist_dox17_pH7.4.xvg 10/02/2018 13:21 16,102 mindist_dox18_pH7.4.xvg 10/02/2018 13:21 16,094 mindist_dox19_pH7.4.xvg 10/02/2018 13:21 16,114 mindist_dox1_pH7.4.xvg 10/02/2018 13:21 16,094 mindist_dox20_pH7.4.xvg 10/02/2018 13:21 16,104 mindist_dox2_pH7.4.xvg 10/02/2018 13:21 16,068 mindist_dox3_pH7.4.xvg 10/02/2018 13:21 16,099 mindist_dox4_pH7.4.xvg 10/02/2018 13:21 16,068 mindist_dox5_pH7.4.xvg 10/02/2018 13:21 16,092 mindist_dox6_pH7.4.xvg 10/02/2018 13:21 16,087 mindist_dox7_pH7.4.xvg 10/02/2018 13:21 16,094 mindist_dox8_pH7.4.xvg 10/02/2018 13:21 16,087 mindist_dox9_pH7.4.xvg 20 File(s) 321,902 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\rerun_energy 23/11/2018 09:34 . 23/11/2018 09:34 .. 14/02/2018 15:28 202,661 energy_Coulomb_1to20ns.xvg 20/02/2018 11:56 304,793 energy_Coulomb_20to50ns.xvg 20/02/2018 12:25 1,305,552 Energy_coulomb_lennard_jones_pH7.4.xlsx 14/02/2018 15:28 192,582 energy_LJ_1to20ns.xvg 20/02/2018 11:57 291,217 energy_LJ_20to50ns.xvg 12/02/2018 13:45 1,905 nvt_md_energygrp_tar.mdp 23/11/2018 09:34 At50ns_forLigplot 6 File(s) 2,298,710 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\rerun_energy\At50ns_forLigplot 23/11/2018 09:34 . 23/11/2018 09:34 .. 22/02/2018 11:12 1,387 energy_col_ri305to324.xvg 22/02/2018 11:17 1,355 energy_LJ_ri305to324.xvg 2 File(s) 2,742 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_07_Silk_dox_pH7.4\VMD 23/11/2018 09:34 . 23/11/2018 09:34 .. 20/02/2018 10:22 313,716 confout.part0002_50ns.jpg 20/02/2018 10:21 5,462,418 confout.part0002_50ns.tga 20/02/2018 10:21 23,579 confout.part0002_50ns.vmd 13/02/2018 00:23 6,840,921 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt.gro 18/02/2018 09:55 396,239 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt_20ns.jpg 18/02/2018 09:53 5,462,418 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt_20ns.tga 18/02/2018 09:53 23,843 ntt3_md50_new2.1_newbox_wat_meta_restart13_wat_589760ps_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt_20ns.vmd 7 File(s) 18,523,134 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4 23/11/2018 09:51 . 23/11/2018 09:51 .. 11/02/2018 14:35 194,212 3ua0_cleaned_renum_out_pH4_modified6.pdb 11/02/2018 14:47 106,109 3ua0_cleaned_renum_out_pH4_modified6_newbox.gro 11/02/2018 14:52 168,209 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box.gro 11/02/2018 14:53 4,468,499 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat.gro 11/02/2018 15:31 4,468,464 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_b4npt2.gro 11/02/2018 16:10 6,851,616 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_b4nvt.gro 15/02/2018 04:10 6,851,616 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_nvt.gro 20/02/2018 16:36 6,851,616 confout.part0002_50ns.gro 15/02/2018 08:31 14,306,389,620 nvt_md_tar.trr 20/02/2018 16:02 21,477,458,480 traj.part0002.trr 23/11/2018 09:51 Discovery studio 23/11/2018 09:51 DiscoveryStudio_interactiondistace 23/11/2018 09:51 hbond_3UA0_pH4 23/11/2018 09:51 Mindist 23/11/2018 09:51 Minsdist_50ns 23/11/2018 09:51 Otherfiles_workstation3 23/11/2018 09:51 rerun_energy 23/11/2018 09:51 VMD 10 File(s) 35,813,808,441 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\Discovery studio 23/11/2018 09:51 . 23/11/2018 09:51 .. 16/02/2018 14:24 298,957 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_nvt_20ns.pdb 16/02/2018 15:51 7,096,020 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_nvt_20ns_168Dox_5ASP.dsv 16/02/2018 15:52 528,304 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_nvt_20ns_168Dox_5ASP.png 3 File(s) 7,923,281 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\DiscoveryStudio_interactiondistace 23/11/2018 09:51 . 23/11/2018 09:51 .. 23/02/2018 10:24 298,957 confout.part0002_50ns.pdb 23/02/2018 11:51 320,241 confout.part0002_50ns_delete_dox173,163.pdb 23/02/2018 10:42 810,988 confout.part0002_50ns_interaction.dsv 23/02/2018 11:13 12,301 H-bonds_info_pH4.xlsx 23/11/2018 09:51 LigPlot 27/02/2018 16:23 New Folder 4 File(s) 1,442,487 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\DiscoveryStudio_interactiondistace\LigPlot 23/11/2018 09:51 . 23/11/2018 09:51 .. 23/02/2018 11:55 9,746 confout.part0002_50ns_delete_dox173,163_dox168.drw 23/02/2018 11:56 190,619 confout.part0002_50ns_delete_dox173,163_dox168.jpg 03/11/2018 15:55 9,731 confout.part0002_50ns_delete_dox173,163_dox168_afterviva.drw 03/11/2018 15:56 77,126 confout.part0002_50ns_delete_dox173,163_dox168_afterviva.JPG 23/02/2018 11:17 15,697 confout.part0002_50ns_dox168.drw 23/02/2018 11:18 331,020 confout.part0002_50ns_dox168.jpg 6 File(s) 633,939 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\DiscoveryStudio_interactiondistace\New Folder 27/02/2018 16:23 . 27/02/2018 16:23 .. 0 File(s) 0 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\hbond_3UA0_pH4 23/11/2018 09:51 . 23/11/2018 09:51 .. 15/02/2018 08:37 70,533 hbnum_1to20ns.xvg 20/02/2018 16:44 105,653 hbnum_20to50ns.xvg 27/02/2018 14:17 135,619 hbond_3UA0_pH4_pH7.4.xlsx 07/03/2018 16:03 118,460 Number of h_bond__3UA0_pH7.4and4.jpg 07/03/2018 16:03 248,746 Number of h_bond__3UA0_pH7.4and4.pzfx 5 File(s) 679,011 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\Mindist 23/11/2018 09:51 . 23/11/2018 09:51 .. 19/02/2018 15:57 9,078 Mindist_3UA0_pH4_pH7.4.xlsx 20/02/2018 15:34 10,572 Mindist_3UA0_pH4_pH7.4_histogram.pzfx 19/02/2018 13:29 579 mindist_dox1.xvg 19/02/2018 13:33 573 mindist_dox10.xvg 19/02/2018 13:39 576 mindist_dox11.xvg 19/02/2018 13:39 590 mindist_dox12.xvg 19/02/2018 13:40 588 mindist_dox13.xvg 19/02/2018 13:40 583 mindist_dox14.xvg 19/02/2018 13:40 585 mindist_dox15.xvg 19/02/2018 13:40 567 mindist_dox16.xvg 19/02/2018 13:40 595 mindist_dox17.xvg 19/02/2018 13:40 574 mindist_dox18.xvg 19/02/2018 13:40 576 mindist_dox19.xvg 19/02/2018 13:31 571 mindist_dox2.xvg 19/02/2018 13:41 588 mindist_dox20.xvg 19/02/2018 13:31 556 mindist_dox3.xvg 19/02/2018 13:32 574 mindist_dox4.xvg 19/02/2018 13:32 588 mindist_dox5.xvg 19/02/2018 13:32 556 mindist_dox6.xvg 19/02/2018 13:32 580 mindist_dox7.xvg 19/02/2018 13:32 574 mindist_dox8.xvg 19/02/2018 13:32 588 mindist_dox9.xvg 22 File(s) 31,211 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\Minsdist_50ns 23/11/2018 09:51 . 23/11/2018 09:51 .. 22/02/2018 10:00 10,183 Mindist_3UA0_pH4_pH7.4_50ns.xlsx 07/03/2018 15:49 10,474 Mindist_3UA0_pH4_pH7.4__50ns_histogram.pzfx 07/03/2018 15:49 82,772 Mindist_3UA0_pH4_pH7.jpg 20/02/2018 16:57 526 mindist_dox1.xvg 20/02/2018 16:57 542 mindist_dox10.xvg 20/02/2018 16:57 541 mindist_dox11.xvg 20/02/2018 16:57 550 mindist_dox12.xvg 20/02/2018 16:57 536 mindist_dox13.xvg 20/02/2018 16:57 535 mindist_dox14.xvg 20/02/2018 16:57 527 mindist_dox15.xvg 20/02/2018 16:57 541 mindist_dox16.xvg 20/02/2018 16:57 531 mindist_dox17.xvg 20/02/2018 16:57 541 mindist_dox18.xvg 20/02/2018 16:57 540 mindist_dox19.xvg 20/02/2018 16:57 543 mindist_dox2.xvg 20/02/2018 16:57 512 mindist_dox20.xvg 20/02/2018 16:57 550 mindist_dox3.xvg 20/02/2018 16:57 540 mindist_dox4.xvg 20/02/2018 16:57 539 mindist_dox5.xvg 20/02/2018 16:57 525 mindist_dox6.xvg 20/02/2018 16:57 510 mindist_dox7.xvg 20/02/2018 16:57 529 mindist_dox8.xvg 20/02/2018 16:57 556 mindist_dox9.xvg 23 File(s) 114,143 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\Otherfiles_workstation3 23/11/2018 09:51 . 23/11/2018 09:51 .. 20/02/2018 16:52 938,968 #ener.edr.1# 20/02/2018 16:52 2,454,419 #md.log.1# 20/02/2018 16:42 11,282 #mdout.mdp.1# 11/02/2018 14:46 106,169 3ua0_cleaned_renum_out_pH4_modified6.gro 11/02/2018 14:35 194,212 3ua0_cleaned_renum_out_pH4_modified6.pdb 11/02/2018 14:47 106,109 3ua0_cleaned_renum_out_pH4_modified6_newbox.gro 11/02/2018 14:52 168,209 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box.gro 11/02/2018 14:53 4,468,499 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat.gro 11/02/2018 15:27 4,468,464 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_b4npt.gro 11/02/2018 15:31 4,468,464 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_b4npt2.gro 11/02/2018 16:10 6,851,616 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_b4nvt.gro 19/02/2018 13:25 2,414,708 index_3ua0.ndx 19/02/2018 11:41 6,851,616 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_nvt20ns.gro 20/02/2018 16:36 6,851,616 confout.part0002.gro 11/02/2018 09:08 3,212 dox_protonated_GMX.gro 11/02/2018 09:08 55,954 dox_protonated_GMX.itp 11/02/2018 09:08 57,506 dox_protonated_GMX.top 11/02/2018 09:08 2,919 em1.mdp 11/02/2018 14:57 3,018,240 em1.tpr 11/02/2018 15:28 3,018,240 em2.tpr 23/02/2018 09:59 41,592 ener.edr 23/02/2018 10:00 1,382 energy_col_ri154to173.xvg 15/02/2018 09:14 200,335 energy_Coulomb_1to20ns.xvg 20/02/2018 17:08 300,976 energy_Coulomb_20to50ns.xvg 15/02/2018 09:15 193,203 energy_LJ_1to20ns.xvg 20/02/2018 17:09 291,952 energy_LJ_20to50ns.xvg 23/02/2018 10:02 1,353 energy_LJ_ri154to173.xvg 15/02/2018 08:37 70,533 hbnum_1to20ns.xvg 20/02/2018 16:44 105,653 hbnum_20to50ns.xvg 23/02/2018 09:54 2,414,717 index_50ns_pH4.ndx 23/02/2018 09:59 19,927 md.log 23/02/2018 09:59 11,394 mdout.mdp 11/02/2018 09:08 1,842 npt_Eq1_tar.mdp 11/02/2018 15:34 3,018,188 npt_Eq1_tar.tpr 15/02/2018 08:50 1,905 nvt_md_energygrp_tar.mdp 15/02/2018 08:52 3,415,420 nvt_md_energygrp_tar.tpr 20/02/2018 16:42 3,415,420 nvt_md_energygrp_tar_20to50ns.tpr 23/02/2018 09:58 2,017 nvt_md_energygrp_tar_50ns_ri154to173.mdp 23/02/2018 09:59 3,417,796 nvt_md_energygrp_tar_50ns_ri154to173.tpr 11/02/2018 16:11 1,842 nvt_md_tar.mdp 11/02/2018 16:12 3,018,188 nvt_md_tar.tpr 15/02/2018 08:23 3,018,188 nvt_md_tar_extend30ns.tpr 11/02/2018 14:41 19,586 posre_Protein_chain_A.itp 11/02/2018 14:46 17,385 posre_Protein_chain_B.itp 11/02/2018 16:10 2,384,244 state.cpt 11/02/2018 16:10 2,384,244 state_prev.cpt 11/02/2018 14:56 1,162 topol.top 11/02/2018 14:41 358,412 topol_Protein_chain_A.itp 11/02/2018 14:46 317,936 topol_Protein_chain_B.itp 23/02/2018 09:59 3,574,848 traj.trr 23/11/2018 09:51 amber12sb.ff 23/11/2018 09:51 Mindist_20ns 23/11/2018 09:51 Mindist_50ns 50 File(s) 78,532,062 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\Otherfiles_workstation3\amber12sb.ff 23/11/2018 09:51 . 23/11/2018 09:51 .. 11/02/2018 09:08 2,591 aminoacids.arn 11/02/2018 09:08 10 aminoacids.c.tdb 11/02/2018 09:08 8,884 aminoacids.hdb 11/02/2018 09:08 10 aminoacids.n.tdb 11/02/2018 09:08 849 aminoacids.r2b 11/02/2018 09:08 80,213 aminoacids.rtp 11/02/2018 09:08 5,207 aminoacids.vsd 11/02/2018 09:08 4,362 atomtypes.atp 11/02/2018 09:08 116 dna.arn 11/02/2018 09:08 3,104 dna.hdb 11/02/2018 09:08 145 dna.r2b 11/02/2018 09:08 29,892 dna.rtp 11/02/2018 09:08 55,135 dox_GMX1.itp 11/02/2018 09:08 67,494 ffbonded.itp 11/02/2018 09:08 5,945 ffnonbonded.itp 11/02/2018 09:08 718 forcefield.doc 11/02/2018 09:08 947 forcefield.itp 11/02/2018 09:08 2,202 gbsa.itp 11/02/2018 09:08 2,164 ions.itp 11/02/2018 09:08 661 Makefile.am 11/02/2018 09:08 12,694 Makefile.in 11/02/2018 09:08 116 rna.arn 11/02/2018 09:08 4,104 rna.hdb 11/02/2018 09:08 145 rna.r2b 11/02/2018 09:08 30,277 rna.rtp 11/02/2018 09:08 746 spc.itp 11/02/2018 09:08 746 spce.itp 11/02/2018 09:08 802 tip3p.itp 11/02/2018 09:08 1,261 tip4p.itp 11/02/2018 09:08 1,317 tip4pew.itp 11/02/2018 09:08 1,870 tip5p.itp 11/02/2018 09:08 1,250 urea.itp 11/02/2018 09:08 214 watermodels.dat 33 File(s) 326,191 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\Otherfiles_workstation3\Mindist_20ns 23/11/2018 09:51 . 23/11/2018 09:51 .. 19/02/2018 13:29 579 mindist_dox1.xvg 19/02/2018 13:33 573 mindist_dox10.xvg 19/02/2018 13:39 576 mindist_dox11.xvg 19/02/2018 13:39 590 mindist_dox12.xvg 19/02/2018 13:40 588 mindist_dox13.xvg 19/02/2018 13:40 583 mindist_dox14.xvg 19/02/2018 13:40 585 mindist_dox15.xvg 19/02/2018 13:40 567 mindist_dox16.xvg 19/02/2018 13:40 595 mindist_dox17.xvg 19/02/2018 13:40 574 mindist_dox18.xvg 19/02/2018 13:40 576 mindist_dox19.xvg 19/02/2018 13:31 571 mindist_dox2.xvg 19/02/2018 13:41 588 mindist_dox20.xvg 19/02/2018 13:31 556 mindist_dox3.xvg 19/02/2018 13:32 574 mindist_dox4.xvg 19/02/2018 13:32 588 mindist_dox5.xvg 19/02/2018 13:32 556 mindist_dox6.xvg 19/02/2018 13:32 580 mindist_dox7.xvg 19/02/2018 13:32 574 mindist_dox8.xvg 19/02/2018 13:32 588 mindist_dox9.xvg 20 File(s) 11,561 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\Otherfiles_workstation3\Mindist_50ns 23/11/2018 09:51 . 23/11/2018 09:51 .. 20/02/2018 16:57 526 mindist_dox1.xvg 20/02/2018 16:57 542 mindist_dox10.xvg 20/02/2018 16:57 541 mindist_dox11.xvg 20/02/2018 16:57 550 mindist_dox12.xvg 20/02/2018 16:57 536 mindist_dox13.xvg 20/02/2018 16:57 535 mindist_dox14.xvg 20/02/2018 16:57 527 mindist_dox15.xvg 20/02/2018 16:57 541 mindist_dox16.xvg 20/02/2018 16:57 531 mindist_dox17.xvg 20/02/2018 16:57 541 mindist_dox18.xvg 20/02/2018 16:57 540 mindist_dox19.xvg 20/02/2018 16:57 543 mindist_dox2.xvg 20/02/2018 16:57 512 mindist_dox20.xvg 20/02/2018 16:57 550 mindist_dox3.xvg 20/02/2018 16:57 540 mindist_dox4.xvg 20/02/2018 16:57 539 mindist_dox5.xvg 20/02/2018 16:57 525 mindist_dox6.xvg 20/02/2018 16:57 510 mindist_dox7.xvg 20/02/2018 16:57 529 mindist_dox8.xvg 20/02/2018 16:57 556 mindist_dox9.xvg 20 File(s) 10,714 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\rerun_energy 23/11/2018 09:51 . 23/11/2018 09:51 .. 23/02/2018 12:12 106,148 All_energy_pH4.jpg 23/02/2018 12:12 129,651 All_energy_pH7.4.jpg 23/02/2018 08:53 113,079 ColombEnergy_3UA0_pH4_pH7.4.jpg 23/02/2018 12:12 1,919,277 Energy_3UA0_pH4_7.4.pzfx 15/02/2018 09:14 200,335 energy_Coulomb_1to20ns.xvg 20/02/2018 17:08 300,976 energy_Coulomb_20to50ns.xvg 27/02/2018 14:22 1,999,569 Energy_coulomb_lennard_jones_pH4_pH7.4_3UA0.xlsx 15/02/2018 09:15 193,203 energy_LJ_1to20ns.xvg 20/02/2018 17:09 291,952 energy_LJ_20to50ns.xvg 23/02/2018 08:53 88,288 LJEnergy_3UA0_pH4_pH7.4.jpg 23/02/2018 08:54 103,439 TotalEnergy_3UA0_pH4_pH7.4.jpg 23/11/2018 09:51 At50ns_forLigplot 11 File(s) 5,445,917 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\rerun_energy\At50ns_forLigplot 23/11/2018 09:51 . 23/11/2018 09:51 .. 23/02/2018 10:00 1,382 energy_col_ri154to173.xvg 23/02/2018 11:13 13,858 Energy_eachdox_at50ns_pH4_pH7.4.xlsx 23/02/2018 10:02 1,353 energy_LJ_ri154to173.xvg 3 File(s) 16,593 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH4\VMD 23/11/2018 09:51 . 23/11/2018 09:51 .. 11/02/2018 16:10 6,851,616 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_b4nvt.gro 18/02/2018 09:59 248,503 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_b4nvt.jpg 18/02/2018 09:59 5,462,418 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_b4nvt.tga 18/02/2018 09:58 23,827 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_b4nvt.vmd 18/02/2018 10:04 264,783 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_nvt_20ns.jpg 18/02/2018 10:03 5,462,418 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_nvt_20ns.tga 18/02/2018 10:05 23,827 3ua0_cleaned_renum_out_pH4_modified6_newbox_20box_wat_nvt_20ns.vmd 20/02/2018 17:24 214,590 confout.part0002_50ns.jpg 20/02/2018 17:23 5,462,418 confout.part0002_50ns.tga 20/02/2018 17:22 23,621 confout.part0002_50ns.vmd 10 File(s) 24,038,021 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4 23/11/2018 11:58 . 23/11/2018 11:58 .. 12/02/2018 09:01 192,430 3ua0_cleaned_renum_out_pH7.4_modified2.pdb 15/02/2018 21:49 6,850,650 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20box_wat_nvt.gro 21/02/2018 15:15 6,850,650 confout.part0002.gro 09/05/2018 08:37 14,004,224 N-terminal_dox_30ns_pH7.4.mpg 16/02/2018 09:44 14,304,372,612 nvt_md_tar.trr 22/02/2018 08:27 21,460,133,224 traj.part0002.trr 23/11/2018 10:07 Discovery Studio 23/11/2018 10:07 DiscoveryStudio_interactiondistace 23/11/2018 10:07 hbond_3UA0_pH7.4 23/11/2018 10:07 Mindist 23/11/2018 10:07 Mindist_50ns 23/11/2018 10:08 Otherfiles_workstation3 23/11/2018 10:08 rerun_energy 23/11/2018 10:08 VMD 6 File(s) 35,792,403,790 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. 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Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4\DiscoveryStudio_interactiondistace 23/11/2018 10:07 . 23/11/2018 10:07 .. 23/02/2018 10:26 297,117 confout.part0002_50ns.pdb 23/02/2018 11:07 809,302 confout.part0002_50ns_interaction.dsv 23/02/2018 11:07 13,008 H-bonds_info_pH7.4.xlsx 23/11/2018 10:07 Ligplot 3 File(s) 1,119,427 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4\DiscoveryStudio_interactiondistace\Ligplot 23/11/2018 10:07 . 23/11/2018 10:07 .. 23/02/2018 11:27 16,299 confout.part0002_50ns_dox159.drw 23/02/2018 11:27 179,140 confout.part0002_50ns_dox159.jpg 03/11/2018 15:58 16,284 confout.part0002_50ns_dox159_afterviva.drw 03/11/2018 15:58 70,363 confout.part0002_50ns_dox159_afterviva.JPG 4 File(s) 282,086 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4\hbond_3UA0_pH7.4 23/11/2018 10:07 . 23/11/2018 10:07 .. 16/02/2018 09:50 70,515 hbnum_1to20ns.xvg 22/02/2018 08:40 105,592 hbnum_20to50ns.xvg 2 File(s) 176,107 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. 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Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4\Mindist_50ns 23/11/2018 10:07 . 23/11/2018 10:07 .. 22/02/2018 09:14 546 mindist_dox1.xvg 22/02/2018 09:14 535 mindist_dox10.xvg 22/02/2018 09:14 542 mindist_dox11.xvg 22/02/2018 09:14 538 mindist_dox12.xvg 22/02/2018 09:14 531 mindist_dox13.xvg 22/02/2018 09:14 512 mindist_dox14.xvg 22/02/2018 09:14 550 mindist_dox15.xvg 22/02/2018 09:14 537 mindist_dox16.xvg 22/02/2018 09:14 544 mindist_dox17.xvg 22/02/2018 09:14 530 mindist_dox18.xvg 22/02/2018 09:14 535 mindist_dox19.xvg 22/02/2018 09:14 540 mindist_dox2.xvg 22/02/2018 09:14 527 mindist_dox20.xvg 22/02/2018 09:14 542 mindist_dox3.xvg 22/02/2018 09:14 534 mindist_dox4.xvg 22/02/2018 09:14 527 mindist_dox5.xvg 22/02/2018 09:14 548 mindist_dox6.xvg 22/02/2018 09:14 543 mindist_dox7.xvg 22/02/2018 09:14 539 mindist_dox8.xvg 22/02/2018 09:14 540 mindist_dox9.xvg 20 File(s) 10,740 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4\Otherfiles_workstation3 23/11/2018 10:08 . 23/11/2018 10:08 .. 16/02/2018 10:29 626,032 #ener.edr.1# 22/02/2018 08:48 938,344 #ener.edr.2# 16/02/2018 10:29 1,638,868 #md.log.1# 22/02/2018 08:48 2,452,890 #md.log.2# 16/02/2018 10:02 11,282 #mdout.mdp.1# 22/02/2018 08:34 11,282 #mdout.mdp.2# 12/02/2018 08:55 192,430 3ua0_cleaned_renum_out_pH7.4_modified.pdb 12/02/2018 09:03 105,118 3ua0_cleaned_renum_out_pH7.4_modified2.gro 12/02/2018 09:01 192,430 3ua0_cleaned_renum_out_pH7.4_modified2.pdb 12/02/2018 09:08 105,058 3ua0_cleaned_renum_out_pH7.4_modified2_newbox.gro 19/02/2018 14:38 6,850,650 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20box_wat_nvt20ns.gro 12/02/2018 09:09 167,158 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20dox.gro 12/02/2018 10:09 1,842 nvt_md_tar.mdp 12/02/2018 09:11 4,467,853 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20dox_wat.gro 12/02/2018 09:41 4,467,834 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20dox_wat_b4npt.gro 12/02/2018 09:45 4,467,834 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20dox_wat_b4npt2.gro 12/02/2018 10:07 6,850,650 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20dox_wat_b4nvt.gro 22/02/2018 08:28 6,850,650 confout.part0002.gro 12/02/2018 08:23 3,212 dox_protonated_GMX.gro 12/02/2018 08:23 55,954 dox_protonated_GMX.itp 12/02/2018 08:23 57,506 dox_protonated_GMX.top 12/02/2018 08:23 2,919 em1.mdp 12/02/2018 09:13 3,009,180 em1.tpr 12/02/2018 09:42 3,009,180 em2.tpr 23/02/2018 10:14 41,592 ener.edr 23/02/2018 10:15 1,405 energy_col_ri154to173.xvg 16/02/2018 10:32 201,663 energy_Coulomb_1to20ns.xvg 22/02/2018 08:57 303,800 energy_Coulomb_20to50ns.xvg 16/02/2018 10:32 192,383 energy_LJ_1to20ns.xvg 22/02/2018 08:58 289,688 energy_LJ_20to50ns.xvg 23/02/2018 10:16 1,340 energy_LJ_ri154to173.xvg 16/02/2018 09:50 70,515 hbnum_1to20ns.xvg 22/02/2018 08:40 105,592 hbnum_20to50ns.xvg 19/02/2018 14:39 2,414,708 index_3ua0.ndx 23/02/2018 10:13 2,414,621 index_50ns_pH7.4.ndx 23/02/2018 10:14 19,925 md.log 23/02/2018 10:14 11,394 mdout.mdp 12/02/2018 08:23 1,842 npt_Eq1_tar.mdp 12/02/2018 09:46 3,009,128 npt_Eq1_tar.tpr 12/02/2018 13:45 1,905 nvt_md_energygrp_tar.mdp 16/02/2018 10:02 3,406,304 nvt_md_energygrp_tar.tpr 22/02/2018 08:34 3,406,304 nvt_md_energygrp_tar_20to50ns.tpr 23/02/2018 10:12 2,017 nvt_md_energygrp_tar_50ns_ri154to173.mdp 23/02/2018 10:14 3,408,684 nvt_md_energygrp_tar_50ns_ri154to173.tpr 12/02/2018 10:10 3,009,128 nvt_md_tar.tpr 16/02/2018 09:42 3,009,128 nvt_md_tar_extend30ns.tpr 12/02/2018 09:01 19,586 posre_Protein_chain_A.itp 12/02/2018 09:03 17,385 posre_Protein_chain_B.itp 12/02/2018 10:07 2,383,908 state.cpt 12/02/2018 10:07 2,383,908 state_prev.cpt 12/02/2018 09:12 1,166 topol.top 12/02/2018 09:01 356,437 topol_Protein_chain_A.itp 12/02/2018 09:03 315,496 topol_Protein_chain_B.itp 23/02/2018 10:14 3,574,344 traj.trr 23/11/2018 10:08 amber12sb.ff 23/11/2018 10:08 Mindist_20ns 23/11/2018 10:08 Mindist_50ns 54 File(s) 80,911,452 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. 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Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4\Otherfiles_workstation3\Mindist_20ns 23/11/2018 10:08 . 23/11/2018 10:08 .. 19/02/2018 15:30 576 mindist_dox1.xvg 19/02/2018 15:30 599 mindist_dox10.xvg 19/02/2018 15:30 583 mindist_dox11.xvg 19/02/2018 15:30 591 mindist_dox12.xvg 19/02/2018 15:30 590 mindist_dox13.xvg 19/02/2018 15:30 597 mindist_dox14.xvg 19/02/2018 15:30 577 mindist_dox15.xvg 19/02/2018 15:30 595 mindist_dox16.xvg 19/02/2018 15:30 583 mindist_dox17.xvg 19/02/2018 15:30 575 mindist_dox18.xvg 19/02/2018 15:30 592 mindist_dox19.xvg 19/02/2018 15:30 590 mindist_dox2.xvg 19/02/2018 15:30 582 mindist_dox20.xvg 19/02/2018 15:30 573 mindist_dox3.xvg 19/02/2018 15:30 587 mindist_dox4.xvg 19/02/2018 15:30 589 mindist_dox5.xvg 19/02/2018 15:30 588 mindist_dox6.xvg 19/02/2018 15:30 582 mindist_dox7.xvg 19/02/2018 15:30 576 mindist_dox8.xvg 19/02/2018 15:30 581 mindist_dox9.xvg 20 File(s) 11,706 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. 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Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4\rerun_energy 23/11/2018 10:08 . 23/11/2018 10:08 .. 16/02/2018 10:32 201,663 energy_Coulomb_1to20ns.xvg 22/02/2018 08:57 303,800 energy_Coulomb_20to50ns.xvg 16/02/2018 10:32 192,383 energy_LJ_1to20ns.xvg 22/02/2018 08:58 289,688 energy_LJ_20to50ns.xvg 23/11/2018 10:08 At50ns_forLigplot 4 File(s) 987,534 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4\rerun_energy\At50ns_forLigplot 23/11/2018 10:08 . 23/11/2018 10:08 .. 23/02/2018 10:15 1,405 energy_col_ri154to173.xvg 23/02/2018 10:16 1,340 energy_LJ_ri154to173.xvg 2 File(s) 2,745 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_11_3UA0_pH7.4\VMD 23/11/2018 10:08 . 23/11/2018 10:08 .. 15/02/2018 21:49 6,850,650 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20box_wat_nvt.gro 18/02/2018 10:20 297,117 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20box_wat_nvt.pdb 20/02/2018 17:33 314,290 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20box_wat_nvt_20ns.jpg 20/02/2018 17:32 5,462,418 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20box_wat_nvt_20ns.tga 20/02/2018 17:31 23,799 3ua0_cleaned_renum_out_pH7.4_modified2_newbox_20box_wat_nvt_20ns.vmd 22/02/2018 08:28 290,080 confout.part0002_50ns.jpg 22/02/2018 08:28 5,462,418 confout.part0002_50ns.tga 22/02/2018 08:27 23,611 confout.part0002_50ns.vmd 8 File(s) 18,724,383 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4 23/11/2018 10:24 . 23/11/2018 10:24 .. 14/02/2018 14:30 260,869 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH4.pdb 14/02/2018 14:36 144,162 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH4_newbox.gro 14/02/2018 15:39 6,845,406 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH4_newbox_20dox_wat_b4nvt.gro 25/02/2018 08:48 6,845,406 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt.gro 25/02/2018 09:03 35,722,843,140 nvt_md_tar.trr 23/11/2018 10:24 Discovery studio_interactiondistance 06/03/2018 20:17 Discovery studio_secondary structure 23/11/2018 10:24 Hbond_betasheet_pH4 23/11/2018 10:24 Minsdist_50ns 23/11/2018 10:24 Otherfiles_workstation3 23/11/2018 10:24 rerun_energy 23/11/2018 10:24 VMD 5 File(s) 35,736,938,983 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\Discovery studio_interactiondistance 23/11/2018 10:24 . 23/11/2018 10:24 .. 26/02/2018 09:33 366,637 beta45_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_50ns.pdb 26/02/2018 10:05 1,011,653 beta45_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_50ns_interaction.dsv 26/02/2018 10:12 12,584 H_bond_info_betasheet_pH4.xlsx 23/11/2018 10:24 LigPlot 3 File(s) 1,390,874 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\Discovery studio_interactiondistance\LigPlot 23/11/2018 10:24 . 23/11/2018 10:24 .. 26/02/2018 09:40 12,967 beta45_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_50ns.drw 26/02/2018 09:41 193,296 beta45_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_50ns.jpg 03/11/2018 15:35 12,952 beta45_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_50ns_afterviva.drw 03/11/2018 15:40 80,192 beta45_minimised_nowat_capped_out_pH4_newbox_20dox_wat_nvt_50ns_Afterviva.JPG 4 File(s) 299,407 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\Discovery studio_secondary structure 06/03/2018 20:17 . 06/03/2018 20:17 .. 0 File(s) 0 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\Hbond_betasheet_pH4 23/11/2018 10:24 . 23/11/2018 10:24 .. 25/02/2018 09:35 175,550 hbnum_1to50ns.xvg 27/02/2018 14:18 95,368 hbond_betasheet_pH4_pH7.4.xlsx 07/03/2018 16:04 125,253 No.H-bond_betasheet_pH4_pH7.4.jpg 07/03/2018 16:04 251,252 Number of h_bond_betasheet_pH7.4and4.pzfx 4 File(s) 647,423 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\Minsdist_50ns 23/11/2018 10:24 . 23/11/2018 10:24 .. 25/02/2018 14:50 10,511 Mindist_betasheet_pH4_pH7.4.xlsx 07/03/2018 15:54 10,618 Mindist_betasheet_pH4_pH7.4_histogram.pzfx 07/03/2018 15:55 84,766 Mindist_betasheet_pH4_pH7.jpg 25/02/2018 12:06 642 mindist_dox305.xvg 25/02/2018 12:06 644 mindist_dox306.xvg 25/02/2018 12:06 649 mindist_dox307.xvg 25/02/2018 12:06 635 mindist_dox308.xvg 25/02/2018 12:06 648 mindist_dox309.xvg 25/02/2018 12:06 628 mindist_dox310.xvg 25/02/2018 12:07 654 mindist_dox311.xvg 25/02/2018 12:07 664 mindist_dox312.xvg 25/02/2018 12:07 619 mindist_dox313.xvg 25/02/2018 12:07 649 mindist_dox314.xvg 25/02/2018 12:07 637 mindist_dox315.xvg 25/02/2018 12:08 643 mindist_dox316.xvg 25/02/2018 12:08 619 mindist_dox317.xvg 25/02/2018 12:08 618 mindist_dox318.xvg 25/02/2018 12:08 648 mindist_dox319.xvg 25/02/2018 12:08 619 mindist_dox320.xvg 25/02/2018 12:08 651 mindist_dox321.xvg 25/02/2018 12:09 637 mindist_dox322.xvg 25/02/2018 12:09 643 mindist_dox323.xvg 25/02/2018 12:09 637 mindist_dox324.xvg 23 File(s) 118,679 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\Otherfiles_workstation3 23/11/2018 10:24 . 23/11/2018 10:24 .. 14/02/2018 15:39 245,268 #ener.edr.1# 25/02/2018 10:45 1,562,032 #ener.edr.2# 14/02/2018 15:39 674,639 #md.log.1# 25/02/2018 10:45 4,072,676 #md.log.2# 14/02/2018 16:04 11,274 #mdout.mdp.1# 25/02/2018 09:59 11,282 #mdout.mdp.2# 14/02/2018 14:09 3,212 dox_protonated_GMX.gro 14/02/2018 14:09 55,954 dox_protonated_GMX.itp 14/02/2018 14:09 57,506 dox_protonated_GMX.top 14/02/2018 14:09 2,919 em1.mdp 14/02/2018 14:42 3,175,616 em1.tpr 14/02/2018 15:18 7,143,336 em1.trr 14/02/2018 15:17 3,175,616 em2.tpr 26/02/2018 08:26 41,592 ener.edr 25/02/2018 10:55 505,594 energy_col_1to50ns.xvg 26/02/2018 08:27 1,366 energy_col_ri305to324_50ns.xvg 25/02/2018 10:56 482,761 energy_LJ_1to50ns.xvg 26/02/2018 08:34 1,346 energy_lJ_ri305to324_50ns.xvg 25/02/2018 09:35 175,550 hbnum_1to50ns.xvg 25/02/2018 09:58 131,076 index.ndx 25/02/2018 12:05 2,428,884 index_50ns.ndx 26/02/2018 08:26 19,925 md.log 26/02/2018 08:26 11,394 mdout.mdp 14/02/2018 14:09 1,842 npt_Eq1_tar.mdp 14/02/2018 15:19 3,175,564 npt_Eq1_tar.tpr 14/02/2018 14:35 144,162 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH4.gro 14/02/2018 14:30 260,869 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH4.pdb 14/02/2018 14:36 144,162 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH4_newbox.gro 25/02/2018 09:58 1,905 nvt_md_energygrp_tar.mdp 25/02/2018 09:59 3,572,436 nvt_md_energygrp_tar.tpr 25/02/2018 09:58 2,017 nvt_md_energygrp_tar_50ns_ri305to324.mdp 26/02/2018 08:26 3,574,812 nvt_md_energygrp_tar_50ns_ri305to324.tpr 14/02/2018 16:03 1,842 nvt_md_tar.mdp 14/02/2018 16:04 3,175,564 nvt_md_tar.tpr 14/02/2018 14:35 54,275 posre.itp 14/02/2018 15:39 2,382,084 state.cpt 14/02/2018 15:39 2,382,084 state_prev.cpt 14/02/2018 14:42 910,607 topol.top 26/02/2018 08:26 3,571,608 traj.trr 23/11/2018 10:24 amber12sb.ff 23/11/2018 10:24 Mindist_50ns 39 File(s) 47,346,651 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\Otherfiles_workstation3\amber12sb.ff 23/11/2018 10:24 . 23/11/2018 10:24 .. 14/02/2018 14:10 2,591 aminoacids.arn 14/02/2018 14:10 10 aminoacids.c.tdb 14/02/2018 14:10 8,884 aminoacids.hdb 14/02/2018 14:10 10 aminoacids.n.tdb 14/02/2018 14:10 849 aminoacids.r2b 14/02/2018 14:10 80,213 aminoacids.rtp 14/02/2018 14:10 5,207 aminoacids.vsd 14/02/2018 14:10 4,362 atomtypes.atp 14/02/2018 14:10 116 dna.arn 14/02/2018 14:10 3,104 dna.hdb 14/02/2018 14:10 145 dna.r2b 14/02/2018 14:10 29,892 dna.rtp 14/02/2018 14:10 55,135 dox_GMX1.itp 14/02/2018 14:10 67,494 ffbonded.itp 14/02/2018 14:10 5,945 ffnonbonded.itp 14/02/2018 14:10 718 forcefield.doc 14/02/2018 14:10 947 forcefield.itp 14/02/2018 14:10 2,202 gbsa.itp 14/02/2018 14:10 2,164 ions.itp 14/02/2018 14:10 661 Makefile.am 14/02/2018 14:10 12,694 Makefile.in 14/02/2018 14:10 116 rna.arn 14/02/2018 14:10 4,104 rna.hdb 14/02/2018 14:10 145 rna.r2b 14/02/2018 14:10 30,277 rna.rtp 14/02/2018 14:10 746 spc.itp 14/02/2018 14:10 746 spce.itp 14/02/2018 14:10 802 tip3p.itp 14/02/2018 14:10 1,261 tip4p.itp 14/02/2018 14:10 1,317 tip4pew.itp 14/02/2018 14:10 1,870 tip5p.itp 14/02/2018 14:10 1,250 urea.itp 14/02/2018 14:10 214 watermodels.dat 33 File(s) 326,191 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\Otherfiles_workstation3\Mindist_50ns 23/11/2018 10:24 . 23/11/2018 10:24 .. 25/02/2018 12:06 642 mindist_dox305.xvg 25/02/2018 12:06 644 mindist_dox306.xvg 25/02/2018 12:06 649 mindist_dox307.xvg 25/02/2018 12:06 635 mindist_dox308.xvg 25/02/2018 12:06 648 mindist_dox309.xvg 25/02/2018 12:06 628 mindist_dox310.xvg 25/02/2018 12:07 654 mindist_dox311.xvg 25/02/2018 12:07 664 mindist_dox312.xvg 25/02/2018 12:07 619 mindist_dox313.xvg 25/02/2018 12:07 649 mindist_dox314.xvg 25/02/2018 12:07 637 mindist_dox315.xvg 25/02/2018 12:08 643 mindist_dox316.xvg 25/02/2018 12:08 619 mindist_dox317.xvg 25/02/2018 12:08 618 mindist_dox318.xvg 25/02/2018 12:08 648 mindist_dox319.xvg 25/02/2018 12:08 619 mindist_dox320.xvg 25/02/2018 12:08 651 mindist_dox321.xvg 25/02/2018 12:09 637 mindist_dox322.xvg 25/02/2018 12:09 643 mindist_dox323.xvg 25/02/2018 12:09 637 mindist_dox324.xvg 20 File(s) 12,784 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\rerun_energy 23/11/2018 10:24 . 23/11/2018 10:24 .. 25/02/2018 11:39 119,185 All_energy_pH4.jpg 25/02/2018 11:40 119,377 All_energy_pH7.4.jpg 25/02/2018 11:57 1,939,814 Energy_betasheet_pH4_7.4.pzfx 25/02/2018 10:55 505,594 energy_col_1to50ns.xvg 27/02/2018 14:23 1,985,637 Energy_coulomb_lennard_jones_pH4_pH7.4_highbetasheet.xlsx 25/02/2018 10:56 482,761 energy_LJ_1to50ns.xvg 23/11/2018 10:24 At50ns_forLigplot 6 File(s) 5,152,368 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH4\rerun_energy\At50ns_forLigplot 23/11/2018 10:24 . 23/11/2018 10:24 .. 26/02/2018 08:27 1,366 energy_col_ri305to324_50ns.xvg 26/02/2018 09:20 14,452 Energy_eachdox_at50ns_pH4_pH7.4.xlsx 26/02/2018 08:34 1,346 energy_lJ_ri305to324_50ns.xvg 3 File(s) 17,164 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. 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Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH7.4\Minsdist_50ns 23/11/2018 10:41 . 23/11/2018 10:41 .. 25/02/2018 12:12 645 mindist_dox305.xvg 25/02/2018 12:12 639 mindist_dox306.xvg 25/02/2018 12:12 651 mindist_dox307.xvg 25/02/2018 12:12 625 mindist_dox308.xvg 25/02/2018 12:12 638 mindist_dox309.xvg 25/02/2018 12:13 639 mindist_dox310.xvg 25/02/2018 12:13 651 mindist_dox311.xvg 25/02/2018 12:13 658 mindist_dox312.xvg 25/02/2018 12:13 651 mindist_dox313.xvg 25/02/2018 12:13 652 mindist_dox314.xvg 25/02/2018 12:13 650 mindist_dox315.xvg 25/02/2018 12:13 652 mindist_dox316.xvg 25/02/2018 12:14 666 mindist_dox317.xvg 25/02/2018 12:14 639 mindist_dox318.xvg 25/02/2018 12:14 638 mindist_dox319.xvg 25/02/2018 12:14 646 mindist_dox320.xvg 25/02/2018 12:15 645 mindist_dox321.xvg 25/02/2018 12:15 636 mindist_dox322.xvg 25/02/2018 12:15 630 mindist_dox323.xvg 25/02/2018 12:15 636 mindist_dox324.xvg 20 File(s) 12,887 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH7.4\Otherfiles_workstation3 23/11/2018 10:41 . 23/11/2018 10:41 .. 25/02/2018 11:10 1,562,032 #ener.edr.1# 25/02/2018 11:10 4,071,937 #md.log.1# 25/02/2018 10:49 11,282 #mdout.mdp.1# 14/02/2018 14:09 3,212 dox_protonated_GMX.gro 14/02/2018 14:09 55,954 dox_protonated_GMX.itp 14/02/2018 14:09 57,506 dox_protonated_GMX.top 14/02/2018 14:09 2,919 em1.mdp 14/02/2018 16:25 3,172,188 em1.tpr 26/02/2018 08:36 41,592 ener.edr 25/02/2018 11:12 509,204 energy_col_1to50ns.xvg 26/02/2018 08:37 1,401 energy_col_ri305to324_50ns.xvg 25/02/2018 11:12 484,559 energy_LJ_1to50ns.xvg 26/02/2018 08:37 1,352 energy_lJ_ri305to324_50ns.xvg 25/02/2018 09:45 175,558 hbnum_1to50ns.xvg 25/02/2018 12:11 2,428,576 index_50ns.ndx 26/02/2018 08:36 19,934 md.log 26/02/2018 08:36 11,394 mdout.mdp 14/02/2018 14:09 1,842 npt_Eq1_tar.mdp 14/02/2018 16:58 3,172,136 npt_Eq1_tar.tpr 14/02/2018 16:22 143,817 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH7.4.gro 14/02/2018 14:31 260,221 ntt3_md50_new2.1_newbox_wat_aftermeta_betaalpha_restart7_350ns_beta45_minimised_nowat_capped_out_pH7.4.pdb 25/02/2018 10:48 1,905 nvt_md_energygrp_tar.mdp 25/02/2018 10:49 3,568,964 nvt_md_energygrp_tar.tpr 25/02/2018 10:48 2,017 nvt_md_energygrp_tar_50ns_ri305to324.mdp 26/02/2018 08:36 3,571,340 nvt_md_energygrp_tar_50ns_ri305to324.tpr 15/02/2018 08:18 1,842 nvt_md_tar.mdp 15/02/2018 08:18 3,172,136 nvt_md_tar.tpr 14/02/2018 16:22 54,275 posre.itp 14/02/2018 17:18 2,381,820 state.cpt 14/02/2018 17:18 2,381,820 state_prev.cpt 14/02/2018 16:24 908,529 topol.top 26/02/2018 08:36 3,571,212 traj.trr 23/11/2018 10:41 amber12sb.ff 23/11/2018 10:41 Mindist_50ns 32 File(s) 35,804,476 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH7.4\Otherfiles_workstation3\amber12sb.ff 23/11/2018 10:41 . 23/11/2018 10:41 .. 14/02/2018 14:10 2,591 aminoacids.arn 14/02/2018 14:10 10 aminoacids.c.tdb 14/02/2018 14:10 8,884 aminoacids.hdb 14/02/2018 14:10 10 aminoacids.n.tdb 14/02/2018 14:10 849 aminoacids.r2b 14/02/2018 14:10 80,213 aminoacids.rtp 14/02/2018 14:10 5,207 aminoacids.vsd 14/02/2018 14:10 4,362 atomtypes.atp 14/02/2018 14:10 116 dna.arn 14/02/2018 14:10 3,104 dna.hdb 14/02/2018 14:10 145 dna.r2b 14/02/2018 14:10 29,892 dna.rtp 14/02/2018 14:10 55,135 dox_GMX1.itp 14/02/2018 14:10 67,494 ffbonded.itp 14/02/2018 14:10 5,945 ffnonbonded.itp 14/02/2018 14:10 718 forcefield.doc 14/02/2018 14:10 947 forcefield.itp 14/02/2018 14:10 2,202 gbsa.itp 14/02/2018 14:10 2,164 ions.itp 14/02/2018 14:10 661 Makefile.am 14/02/2018 14:10 12,694 Makefile.in 14/02/2018 14:10 116 rna.arn 14/02/2018 14:10 4,104 rna.hdb 14/02/2018 14:10 145 rna.r2b 14/02/2018 14:10 30,277 rna.rtp 14/02/2018 14:10 746 spc.itp 14/02/2018 14:10 746 spce.itp 14/02/2018 14:10 802 tip3p.itp 14/02/2018 14:10 1,261 tip4p.itp 14/02/2018 14:10 1,317 tip4pew.itp 14/02/2018 14:10 1,870 tip5p.itp 14/02/2018 14:10 1,250 urea.itp 14/02/2018 14:10 214 watermodels.dat 33 File(s) 326,191 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH7.4\Otherfiles_workstation3\Mindist_50ns 23/11/2018 10:41 . 23/11/2018 10:41 .. 25/02/2018 12:12 645 mindist_dox305.xvg 25/02/2018 12:12 639 mindist_dox306.xvg 25/02/2018 12:12 651 mindist_dox307.xvg 25/02/2018 12:12 625 mindist_dox308.xvg 25/02/2018 12:12 638 mindist_dox309.xvg 25/02/2018 12:13 639 mindist_dox310.xvg 25/02/2018 12:13 651 mindist_dox311.xvg 25/02/2018 12:13 658 mindist_dox312.xvg 25/02/2018 12:13 651 mindist_dox313.xvg 25/02/2018 12:13 652 mindist_dox314.xvg 25/02/2018 12:13 650 mindist_dox315.xvg 25/02/2018 12:13 652 mindist_dox316.xvg 25/02/2018 12:14 666 mindist_dox317.xvg 25/02/2018 12:14 639 mindist_dox318.xvg 25/02/2018 12:14 638 mindist_dox319.xvg 25/02/2018 12:14 646 mindist_dox320.xvg 25/02/2018 12:15 645 mindist_dox321.xvg 25/02/2018 12:15 636 mindist_dox322.xvg 25/02/2018 12:15 630 mindist_dox323.xvg 25/02/2018 12:15 636 mindist_dox324.xvg 20 File(s) 12,887 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH7.4\rerun_energy 23/11/2018 10:41 . 23/11/2018 10:41 .. 25/02/2018 11:12 509,204 energy_col_1to50ns.xvg 25/02/2018 11:12 484,559 energy_LJ_1to50ns.xvg 23/11/2018 10:41 At50ns_forLigplot 2 File(s) 993,763 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH7.4\rerun_energy\At50ns_forLigplot 23/11/2018 10:41 . 23/11/2018 10:41 .. 26/02/2018 08:37 1,401 energy_col_ri305to324_50ns.xvg 26/02/2018 08:37 1,352 energy_lJ_ri305to324_50ns.xvg 2 File(s) 2,753 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_14_Silk_highbetasheet_pH7.4\vmd 23/11/2018 10:41 . 23/11/2018 10:41 .. 25/02/2018 09:23 520,232 beta45_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt_50ns.jpg 25/02/2018 09:20 5,462,418 beta45_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt_50ns.tga 25/02/2018 09:19 23,886 beta45_minimised_nowat_capped_out_pH7.4_newbox_20dox_wat_nvt_50ns.vmd 3 File(s) 6,006,536 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. 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Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH4\Discovery studio_interactiondistance 23/11/2018 10:58 . 23/11/2018 10:58 .. 26/02/2018 09:36 366,797 helix55_minimised_capped_out_pH4_newbox_20dox_wat_nvt_50ns.pdb 26/02/2018 10:19 1,010,919 helix55_minimised_capped_out_pH4_newbox_20dox_wat_nvt_50ns_interaction.dsv 26/02/2018 10:22 9,574 H_bond_info_amorphous_pH4.xlsx 23/11/2018 10:58 LigPlot 3 File(s) 1,387,290 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH4\Discovery studio_interactiondistance\LigPlot 23/11/2018 10:58 . 23/11/2018 10:58 .. 26/02/2018 09:45 11,781 helix55_minimised_capped_out_pH4_newbox_20dox_wat_nvt_50ns.drw 26/02/2018 09:46 255,351 helix55_minimised_capped_out_pH4_newbox_20dox_wat_nvt_50ns.jpg 03/11/2018 15:52 11,766 helix55_minimised_capped_out_pH4_newbox_20dox_wat_nvt_50ns_afterviva.drw 03/11/2018 15:52 106,404 helix55_minimised_capped_out_pH4_newbox_20dox_wat_nvt_50ns_afterviva.JPG 4 File(s) 385,302 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH4\Discovery studio_secondary structure 06/03/2018 20:18 . 06/03/2018 20:18 .. 0 File(s) 0 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH4\Hbond_amorphous_pH4 23/11/2018 10:58 . 23/11/2018 10:58 .. 25/02/2018 11:44 175,551 hbnum_1to50ns.xvg 27/02/2018 14:19 94,965 hbond_amorphous_pH4_pH7.4.xlsx 07/03/2018 16:05 118,303 No.Hbond_amorphous_pH4_pH7.4.jpg 07/03/2018 16:05 250,937 Number of h_bond_amorphous_pH7.4and4.pzfx 4 File(s) 639,756 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. 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Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH4\Otherfiles_workstation3\amber12sb.ff 23/11/2018 10:58 . 23/11/2018 10:58 .. 15/02/2018 16:56 2,591 aminoacids.arn 15/02/2018 16:56 10 aminoacids.c.tdb 15/02/2018 16:56 8,884 aminoacids.hdb 15/02/2018 16:56 10 aminoacids.n.tdb 15/02/2018 16:56 849 aminoacids.r2b 15/02/2018 16:56 80,213 aminoacids.rtp 15/02/2018 16:56 5,207 aminoacids.vsd 15/02/2018 16:56 4,362 atomtypes.atp 15/02/2018 16:56 116 dna.arn 15/02/2018 16:56 3,104 dna.hdb 15/02/2018 16:56 145 dna.r2b 15/02/2018 16:56 29,892 dna.rtp 15/02/2018 16:56 55,135 dox_GMX1.itp 15/02/2018 16:56 67,494 ffbonded.itp 15/02/2018 16:56 5,945 ffnonbonded.itp 15/02/2018 16:56 718 forcefield.doc 15/02/2018 16:56 947 forcefield.itp 15/02/2018 16:56 2,202 gbsa.itp 15/02/2018 16:56 2,164 ions.itp 15/02/2018 16:56 661 Makefile.am 15/02/2018 16:56 12,694 Makefile.in 15/02/2018 16:56 116 rna.arn 15/02/2018 16:56 4,104 rna.hdb 15/02/2018 16:56 145 rna.r2b 15/02/2018 16:56 30,277 rna.rtp 15/02/2018 16:56 746 spc.itp 15/02/2018 16:56 746 spce.itp 15/02/2018 16:56 802 tip3p.itp 15/02/2018 16:56 1,261 tip4p.itp 15/02/2018 16:56 1,317 tip4pew.itp 15/02/2018 16:56 1,870 tip5p.itp 15/02/2018 16:56 1,250 urea.itp 15/02/2018 16:56 214 watermodels.dat 33 File(s) 326,191 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH4\Otherfiles_workstation3\Mindist_50ns 23/11/2018 10:58 . 23/11/2018 10:58 .. 25/02/2018 14:21 638 mindist_dox305.xvg 25/02/2018 14:22 636 mindist_dox306.xvg 25/02/2018 14:22 606 mindist_dox307.xvg 25/02/2018 14:22 629 mindist_dox308.xvg 25/02/2018 14:22 605 mindist_dox309.xvg 25/02/2018 14:22 620 mindist_dox310.xvg 25/02/2018 14:22 636 mindist_dox311.xvg 25/02/2018 14:22 606 mindist_dox312.xvg 25/02/2018 14:23 635 mindist_dox313.xvg 25/02/2018 14:23 641 mindist_dox314.xvg 25/02/2018 14:23 629 mindist_dox315.xvg 25/02/2018 14:23 622 mindist_dox316.xvg 25/02/2018 14:23 624 mindist_dox317.xvg 25/02/2018 14:23 631 mindist_dox318.xvg 25/02/2018 14:23 633 mindist_dox319.xvg 25/02/2018 14:23 615 mindist_dox320.xvg 25/02/2018 14:24 621 mindist_dox321.xvg 25/02/2018 14:24 629 mindist_dox322.xvg 25/02/2018 14:24 631 mindist_dox323.xvg 25/02/2018 14:24 635 mindist_dox324.xvg 20 File(s) 12,522 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH4\rerun_energy 23/11/2018 10:58 . 23/11/2018 10:58 .. 25/02/2018 13:55 116,074 All_energy_pH4.jpg 25/02/2018 13:55 114,090 All_energy_pH7.jpg 25/02/2018 14:05 1,933,784 Energy_amorphous_pH4_7.4.pzfx 25/02/2018 13:10 505,460 energy_col_1to50ns.xvg 27/02/2018 14:25 1,991,683 Energy_coulomb_lennard_jones_pH4_pH7.4_highamorphous.xlsx 25/02/2018 13:11 483,115 energy_LJ_1to50ns.xvg 23/11/2018 10:58 At50ns_forLigplot 6 File(s) 5,144,206 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH4\rerun_energy\At50ns_forLigplot 23/11/2018 10:58 . 23/11/2018 10:58 .. 26/02/2018 08:45 1,384 energy_col_ri305to324_50ns.xvg 26/02/2018 09:26 14,429 Energy_eachdox__amorphous_at50ns_pH4_pH7.4.xlsx 26/02/2018 08:56 1,352 energy_LJ_ri305to324_50ns.xvg 3 File(s) 17,165 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH4\vmd 23/11/2018 10:58 . 23/11/2018 10:58 .. 25/02/2018 09:37 377,647 helix55_minimised_capped_out_pH4_newbox_20dox_wat_b4nvt.jpg 25/02/2018 09:36 5,462,418 helix55_minimised_capped_out_pH4_newbox_20dox_wat_b4nvt.tga 25/02/2018 09:35 23,782 helix55_minimised_capped_out_pH4_newbox_20dox_wat_b4nvt.vmd 25/02/2018 09:43 379,709 helix55_minimised_capped_out_pH4_newbox_20dox_wat_nvt_50ns.jpg 25/02/2018 09:42 5,462,418 helix55_minimised_capped_out_pH4_newbox_20dox_wat_nvt_50ns.tga 25/02/2018 09:41 23,852 helix55_minimised_capped_out_pH4_newbox_20dox_wat_nvt_50ns.vmd 6 File(s) 11,729,826 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4 23/11/2018 11:15 . 23/11/2018 11:15 .. 15/02/2018 16:49 260,221 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_7.4.pdb 25/02/2018 10:42 315,698 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns.gro 25/02/2018 10:06 35,718,882,348 nvt_md_tar.trr 23/11/2018 11:14 Discovery studio_interactiondistance 23/11/2018 11:14 Hbond_amorphous_pH7.4 23/11/2018 11:14 Mindist_50ns 23/11/2018 11:15 Otherfiles_workstation3 23/11/2018 11:15 rerun_energy 23/11/2018 11:15 vmd 3 File(s) 35,719,458,267 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\Discovery studio_interactiondistance 23/11/2018 11:14 . 23/11/2018 11:14 .. 26/02/2018 09:37 365,997 helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns.pdb 26/02/2018 10:31 1,014,991 helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns_interaction.dsv 26/02/2018 10:40 11,565 H_bond_info_amorphous_pH7.4.xlsx 23/11/2018 11:14 LigPlot 3 File(s) 1,392,553 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\Discovery studio_interactiondistance\LigPlot 23/11/2018 11:14 . 23/11/2018 11:14 .. 26/02/2018 09:47 10,503 helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns.drw 26/02/2018 09:48 307,174 helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns.jpg 03/11/2018 15:53 10,488 helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns_afterviva.drw 03/11/2018 15:54 114,781 helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns_afterviva.JPG 4 File(s) 442,946 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\Hbond_amorphous_pH7.4 23/11/2018 11:14 . 23/11/2018 11:14 .. 25/02/2018 11:44 175,530 hbnum_1to50ns.xvg 1 File(s) 175,530 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\Mindist_50ns 23/11/2018 11:14 . 23/11/2018 11:14 .. 25/02/2018 14:28 634 mindist_dox305.xvg 25/02/2018 14:28 647 mindist_dox306.xvg 25/02/2018 14:28 648 mindist_dox307.xvg 25/02/2018 14:28 646 mindist_dox308.xvg 25/02/2018 14:28 634 mindist_dox309.xvg 25/02/2018 14:28 639 mindist_dox310.xvg 25/02/2018 14:28 646 mindist_dox311.xvg 25/02/2018 14:28 634 mindist_dox312.xvg 25/02/2018 14:28 616 mindist_dox313.xvg 25/02/2018 14:29 654 mindist_dox314.xvg 25/02/2018 14:29 626 mindist_dox315.xvg 25/02/2018 14:29 656 mindist_dox316.xvg 25/02/2018 14:29 647 mindist_dox317.xvg 25/02/2018 14:29 626 mindist_dox318.xvg 25/02/2018 14:29 632 mindist_dox319.xvg 25/02/2018 14:29 649 mindist_dox320.xvg 25/02/2018 14:29 642 mindist_dox321.xvg 25/02/2018 14:29 646 mindist_dox322.xvg 25/02/2018 14:30 662 mindist_dox323.xvg 25/02/2018 14:30 648 mindist_dox324.xvg 20 File(s) 12,832 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\Otherfiles_workstation3 23/11/2018 11:15 . 23/11/2018 11:15 .. 15/02/2018 16:55 3,212 dox_protonated_GMX.gro 15/02/2018 16:55 55,954 dox_protonated_GMX.itp 15/02/2018 16:55 57,506 dox_protonated_GMX.top 15/02/2018 16:55 2,919 em1.mdp 15/02/2018 17:08 3,172,188 em1.tpr 15/02/2018 17:45 3,172,188 em2.tpr 26/02/2018 08:53 41,592 ener.edr 25/02/2018 13:12 508,251 energy_col_1to50ns.xvg 26/02/2018 08:55 1,402 energy_col_ri305to324_50ns.xvg 25/02/2018 13:13 483,793 energy_LJ_1to50ns.xvg 26/02/2018 08:57 1,346 energy_LJ_ri305to324_50ns.xvg 25/02/2018 11:44 175,530 hbnum_1to50ns.xvg 26/02/2018 08:52 2,428,576 index_50ns.ndx 25/02/2018 14:27 130,882 index_dump50.ndx 26/02/2018 08:53 19,929 md.log 26/02/2018 08:52 11,394 mdout.mdp 15/02/2018 16:55 1,842 npt_Eq1_tar.mdp 15/02/2018 17:47 3,172,136 npt_Eq1_tar.tpr 15/02/2018 17:05 143,816 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_7.4.gro 15/02/2018 16:49 260,221 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_7.4.pdb 15/02/2018 17:06 143,816 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_7.4_newbox.gro 15/02/2018 17:06 205,916 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_7.4_newbox_20dox.gro 15/02/2018 17:07 4,463,951 ntt3_md50_new2.1_newbox_wat_meta_restart5_wat_241500ps_helix55_minimised_capped_out_7.4_newbox_20dox_wat.gro 25/02/2018 11:17 1,905 nvt_md_energygrp_tar.mdp 25/02/2018 12:16 3,568,964 nvt_md_energygrp_tar.tpr 25/02/2018 11:17 2,017 nvt_md_energygrp_tar_50ns_ri305to324.mdp 26/02/2018 08:52 3,571,340 nvt_md_energygrp_tar_50ns_ri305to324.tpr 15/02/2018 16:55 1,842 nvt_md_tar.mdp 16/02/2018 08:56 3,172,136 nvt_md_tar.tpr 15/02/2018 17:05 54,275 posre.itp 15/02/2018 18:29 2,381,820 state.cpt 15/02/2018 18:29 2,381,820 state_prev.cpt 15/02/2018 17:08 908,503 topol.top 26/02/2018 08:53 3,571,212 traj.trr 23/11/2018 11:15 amber12sb.ff 23/11/2018 11:15 Mindist_50ns 34 File(s) 38,274,194 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\Otherfiles_workstation3\amber12sb.ff 23/11/2018 11:15 . 23/11/2018 11:15 .. 15/02/2018 16:56 2,591 aminoacids.arn 15/02/2018 16:56 10 aminoacids.c.tdb 15/02/2018 16:56 8,884 aminoacids.hdb 15/02/2018 16:56 10 aminoacids.n.tdb 15/02/2018 16:56 849 aminoacids.r2b 15/02/2018 16:56 80,213 aminoacids.rtp 15/02/2018 16:56 5,207 aminoacids.vsd 15/02/2018 16:56 4,362 atomtypes.atp 15/02/2018 16:56 116 dna.arn 15/02/2018 16:56 3,104 dna.hdb 15/02/2018 16:56 145 dna.r2b 15/02/2018 16:56 29,892 dna.rtp 15/02/2018 16:56 55,135 dox_GMX1.itp 15/02/2018 16:56 67,494 ffbonded.itp 15/02/2018 16:56 5,945 ffnonbonded.itp 15/02/2018 16:56 718 forcefield.doc 15/02/2018 16:56 947 forcefield.itp 15/02/2018 16:56 2,202 gbsa.itp 15/02/2018 16:56 2,164 ions.itp 15/02/2018 16:56 661 Makefile.am 15/02/2018 16:56 12,694 Makefile.in 15/02/2018 16:56 116 rna.arn 15/02/2018 16:56 4,104 rna.hdb 15/02/2018 16:56 145 rna.r2b 15/02/2018 16:56 30,277 rna.rtp 15/02/2018 16:56 746 spc.itp 15/02/2018 16:56 746 spce.itp 15/02/2018 16:56 802 tip3p.itp 15/02/2018 16:56 1,261 tip4p.itp 15/02/2018 16:56 1,317 tip4pew.itp 15/02/2018 16:56 1,870 tip5p.itp 15/02/2018 16:56 1,250 urea.itp 15/02/2018 16:56 214 watermodels.dat 33 File(s) 326,191 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\Otherfiles_workstation3\Mindist_50ns 23/11/2018 11:15 . 23/11/2018 11:15 .. 25/02/2018 14:28 634 mindist_dox305.xvg 25/02/2018 14:28 647 mindist_dox306.xvg 25/02/2018 14:28 648 mindist_dox307.xvg 25/02/2018 14:28 646 mindist_dox308.xvg 25/02/2018 14:28 634 mindist_dox309.xvg 25/02/2018 14:28 639 mindist_dox310.xvg 25/02/2018 14:28 646 mindist_dox311.xvg 25/02/2018 14:28 634 mindist_dox312.xvg 25/02/2018 14:28 616 mindist_dox313.xvg 25/02/2018 14:29 654 mindist_dox314.xvg 25/02/2018 14:29 626 mindist_dox315.xvg 25/02/2018 14:29 656 mindist_dox316.xvg 25/02/2018 14:29 647 mindist_dox317.xvg 25/02/2018 14:29 626 mindist_dox318.xvg 25/02/2018 14:29 632 mindist_dox319.xvg 25/02/2018 14:29 649 mindist_dox320.xvg 25/02/2018 14:29 642 mindist_dox321.xvg 25/02/2018 14:29 646 mindist_dox322.xvg 25/02/2018 14:30 662 mindist_dox323.xvg 25/02/2018 14:30 648 mindist_dox324.xvg 20 File(s) 12,832 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\rerun_energy 23/11/2018 11:15 . 23/11/2018 11:15 .. 25/02/2018 13:12 508,251 energy_col_1to50ns.xvg 25/02/2018 13:13 483,793 energy_LJ_1to50ns.xvg 23/11/2018 11:15 At50ns_forLigplot 2 File(s) 992,044 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\rerun_energy\At50ns_forLigplot 23/11/2018 11:15 . 23/11/2018 11:15 .. 26/02/2018 08:55 1,402 energy_col_ri305to324_50ns.xvg 26/02/2018 08:57 1,346 energy_LJ_ri305to324_50ns.xvg 2 File(s) 2,748 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\2018_02_15_silk_highamourphous_pH7.4\vmd 23/11/2018 11:15 . 23/11/2018 11:15 .. 25/02/2018 10:53 343,451 helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns.jpg 25/02/2018 10:53 5,462,418 helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns.tga 25/02/2018 10:51 23,864 helix55_minimised_capped_out_7.4_newbox_20dox_wat_nvt_dump50ns.vmd 3 File(s) 5,829,733 bytes Directory of I:\Admin\Research-and-Consultancy\Wongpinyochit\4. Molecular dynamics_Silk-Dox interactions\Doxorubicin 23/11/2018 08:59 . 23/11/2018 08:59 .. 07/02/2018 13:49 2,530 dox.inpcrd 07/02/2018 13:49 41,868 dox.prmtop 07/02/2018 14:07 3,212 dox_GMX.gro 07/02/2018 14:07 57,506 dox_GMX.top 07/02/2018 14:07 158 em.mdp 07/02/2018 14:07 148 md.mdp 6 File(s) 105,422 bytes Total Files Listed: 3716 File(s) 648,906,169,500 bytes 761 Dir(s) 195,458,606,825,472 bytes free