Amber Archive Nov 2020: by messages with attachments

Re: [AMBER] NMR restraints Debarati DasGupta (Mon Nov 02 2020 - 14:21:27 PST)
1. 86957F56C1EA408C871BEA3A50EE4331.png (8636 bytes)
[AMBER] PCA with multiple peaks Abhilash J (Tue Nov 03 2020 - 13:34:42 PST)
1. PCA1.png (143626 bytes)
[AMBER] MMPBSA/GBSA Manisha (Fri Nov 06 2020 - 03:11:36 PST)
1. DNA.mdcrd (37165 bytes)
Re: [AMBER] protein domain "broken" MYRIAN TORRES RICO (Fri Nov 06 2020 - 03:20:18 PST)
1. 196ptn3.jpg (35503 bytes)
2. 196ptn4.jpg (59170 bytes)
Re: [AMBER] protein domain "broken" MYRIAN TORRES RICO (Fri Nov 06 2020 - 03:21:48 PST)
1. 196ptn4.jpg (59170 bytes)
2. 196ptn3.jpg (35503 bytes)
[AMBER] Protein preparation error Ayesha Fatima (Fri Nov 06 2020 - 08:05:23 PST)
1. parmff14SB_0e8.rtf (151079 bytes)
[AMBER] TI-Amber Ankita Tripathi (Thu Nov 12 2020 - 05:19:31 PST)
1. min.in (376 bytes)
2. ligands_vdw_bonded.pdb (253278 bytes)
3. min.out (9536 bytes)
[AMBER] How to correct the H atom direction in the HIE residue? 辛志宏 (Fri Nov 13 2020 - 05:41:02 PST)
1. 1.png (3867 bytes)
2. 2.png (4208 bytes)
Re: [AMBER] TI-Amber Ankita Tripathi (Sun Nov 15 2020 - 11:31:58 PST)
1. ligands_vdw_bonded.rst7 (133428 bytes)
2. ligands_vdw_bonded.parm7 (608088 bytes)
[AMBER] thermal averaging of properties Vaibhav Dixit (Tue Nov 17 2020 - 18:58:11 PST)
1. fe2_coord-fe3_parm.png (38191 bytes)
[AMBER] FINAL RESULT MMPBSA QUERY Manisha (Tue Nov 17 2020 - 23:57:31 PST)
1. FINAL_RESULTS_MMPBSA.dat (7596 bytes)
[AMBER] molecule twisted in QM/MM simulation Qinghua Liao (Thu Nov 19 2020 - 04:26:01 PST)
1. vmdscene.png (170001 bytes)
2. orc_job.tpl (125 bytes)
3. md.in (615 bytes)
Re: [AMBER] Unsupported Cuda Version on Amber 20 Installation Setyanto Md (Thu Nov 19 2020 - 20:08:29 PST)
1. 11-20_10-55-05.log (58996 bytes)
Re: [AMBER] vlimit=10 compromise for Amber 20 error: "an illegal memory access was encountered launching kernel kClearForces"? Liao (Fri Nov 20 2020 - 13:18:33 PST)
1. MDcrashDebug.tar.xz (767080 bytes)
[AMBER] Regarding to the parameters setup in SMD simulation 辛志宏 (Sat Nov 21 2020 - 00:35:00 PST)
1. 11.png (67237 bytes)
Re: [AMBER] pytraj Pietro ARONICA (Mon Nov 23 2020 - 02:16:28 PST)
1. Imaged_cpptraj.pdb (189691 bytes)
2. Imaged_python.pdb (189691 bytes)
3. Solvated_capALA.pdb (145703 bytes)
[AMBER] Help in amber TI automation script Delwakkada Liyanage, Senal Dinuka (Tue Nov 24 2020 - 12:29:52 PST)
1. submit_ligands.sh (1025 bytes)
2. windows (206 bytes)
[AMBER] An error during NPT/production (GPU run) Женя Елизарова (Thu Nov 26 2020 - 10:05:33 PST)
1. nvidia.png (55633 bytes)
[AMBER] AMBER20 TI calculations Debarati DasGupta (Fri Nov 27 2020 - 09:15:49 PST)
1. C050DC057C6A44A8B852E2233E4D487A.png (24211 bytes)

Amber Archive Nov 2020 by messages with attachments