Amber Archive Oct 2022 by messages with attachments

164 messages: Starting Sat Oct 01 2022 - 23:00:03 PDT, Ending Tue Nov 08 2022 - 13:30:05 PST
This period: Most recent messages
sort by: [ thread ] [ author ] [ date ] [ subject ] [ attachment ]

[AMBER] New, sander based real life lmod examples Istvan Kolossvary via AMBER (Sun Oct 02 2022 - 19:42:18 PDT)
1. README_files.tar__size_10240 (10240 bytes)
[AMBER] Running the TI code on a single residue results in NaN electrostatics Miroslav Suruzhon via AMBER (Tue Oct 04 2022 - 07:00:02 PDT)
1. amber.mdin (437 bytes)
2. amber.out (9820 bytes)
3. amber.parm7 (36830 bytes)
4. amber.rst7 (2285 bytes)
Re: [AMBER] How to add gaff parameters to PARMCHK.DAT file Jiaan Zhu via AMBER (Sun Oct 09 2022 - 01:08:10 PDT)
1. 1W5.cif (9009 bytes)
2. 1w5.mc (174 bytes)
3. 1w5.ac (4232 bytes)
4. 1w5.prepin (2999 bytes)
[AMBER] Separation of protein and ligand during TI simulation. Fanyu Zhao via AMBER (Thu Oct 13 2022 - 06:20:35 PDT)
1. image.png (175458 bytes)
[AMBER] CpHMD and Umbrella sampling Dulal Mondal via AMBER (Fri Oct 14 2022 - 22:55:49 PDT)
1. prod50.cpin (31392 bytes)
[AMBER] GaMD dihedral boosting Amber18 Martin Juhás via AMBER (Tue Oct 18 2022 - 00:54:45 PDT)
1. smime.p7s (6765 bytes)
[AMBER] Parameterization of magnesium ions binding site using MCPB.py Huang ZiJian via AMBER (Wed Oct 19 2022 - 21:24:43 PDT)
1. 6ofv_A_mcpb.rar (470466 bytes)
[AMBER] Amber 22 serial installation on ubuntu-18.04 without GPU support Dulal Mondal via AMBER (Tue Oct 25 2022 - 23:12:37 PDT)
1. 10-22_11-50-17.log (436744 bytes)
2. 10-22_11-50-17.diff (286707 bytes)
[AMBER] amber Computational problem Ding Shuaiwei via AMBER (Wed Oct 26 2022 - 21:23:06 PDT)
1. image.png (99583 bytes)
Re: [AMBER] using MCPB.py ışılay öztürk via AMBER (Thu Oct 27 2022 - 04:32:33 PDT)
1. image.png (39996 bytes)
Re: [AMBER] using MCPB.py ışılay öztürk via AMBER (Thu Oct 27 2022 - 07:11:05 PDT)
1. image.png (17097 bytes)
[AMBER] Umbrella Sampling at constant pH using amber 22 Dulal Mondal via AMBER (Thu Oct 27 2022 - 10:19:56 PDT)
1. amber.cpin (14987 bytes)
[AMBER] Simulation of ssDNA folding Jiaan Zhu via AMBER (Sun Oct 30 2022 - 07:54:12 PDT)
1. md.in (1459 bytes)