Amber Archive May 2020 by messages with attachments

Re: [AMBER] wrong geometry amide nitrogen Junmei Wang (Fri May 01 2020 - 12:50:30 PDT)
1. min2.pdb (12428 bytes)
[AMBER] NPT 2 ns of equilibration Debarati DasGupta (Sat May 02 2020 - 11:27:21 PDT)
1. B0733312BAC94E73B2EB1B733D5DF6AE.png (5329 bytes)
Re: [AMBER] Abasic Site and Errant OH Group on Sugar Christina Bergonzo (Mon May 04 2020 - 06:13:53 PDT)
1. site.jpg (237016 bytes)
[AMBER] creating parameters for a thioglycoside rosaester.forgione.unina.it (Mon May 04 2020 - 09:59:39 PDT)
1. tgg_amber.pdb (7254 bytes)
[AMBER] how to compute the protein interaction surface with the ligand Thomas Evangelidis (Fri May 08 2020 - 15:57:39 PDT)
1. sample.pdb (349985 bytes)
[AMBER] GPU based TI runs Debarati DasGupta (Sat May 09 2020 - 04:56:04 PDT)
1. 58F0691D06424AE4BEAB224E4B20E7C9.png (25589 bytes)
[AMBER] the error from make test.serial 谢信锐 (Sun May 10 2020 - 05:28:34 PDT)
1. at_summary (228 bytes)
2. 05-10_19-12-25.log (208069 bytes)
[AMBER] Topology and parameters for the T4 - Thyroxine Marcelo Andrade Chagas (Tue May 12 2020 - 15:08:35 PDT)
1. image.png (35362 bytes)
[AMBER] Fwd: Fw: Amber18 - MPI version error on HPC Cluster Sivanandam Magudeeswaran (Thu May 14 2020 - 21:04:53 PDT)
1. 1.PNG (111210 bytes)
2. 2.PNG (91981 bytes)
3. Bash-Script.PNG (108914 bytes)
4. Version-Details.PNG (29436 bytes)
5. Ulimit-Details.PNG (18117 bytes)
6. Version-Details.PNG (5661 bytes)
7. Version-Details.PNG (4623 bytes)
8. Ulimit-Details.PNG (18906 bytes)
[AMBER] Questions about PCA Kat G (Thu May 14 2020 - 21:27:24 PDT)
1. proj.png (18586 bytes)
2. proj.png (17946 bytes)
3. proj.png (17524 bytes)
[AMBER] Similar RESP1 and RESP2 fitting outputs Kodituwakku,Dimuthu Nirmani (Fri May 15 2020 - 07:16:21 PDT)
1. fadresp1.respin (4409 bytes)
[AMBER] Could not find control namelist error Jisha B (Sat May 16 2020 - 04:31:11 PDT)
1. min1.in (159 bytes)
Re: [AMBER] Mol2 to generatee prepc and frcmod fo using Antechamer David A Case (Tue May 19 2020 - 05:02:32 PDT)
1. foo.mol2 (1157 bytes)
Re: [AMBER] Mol2 to generatee prepc and frcmod fo using Antechamer Lod King (Tue May 19 2020 - 10:53:07 PDT)
1. st025.mol2 (3387 bytes)
2. furazan.mol2 (989 bytes)
[AMBER] Amber18 with AmberTools20 test.serial FAILURES and ERRORS Samanta M (Sat May 23 2020 - 07:02:03 PDT)
1. 05-21_11-11-29.diff (471010 bytes)
2. 05-21_11-11-29.log (40245 bytes)
3. edit_ambertest.log (39387 bytes)
4. adit_ambertest.diff (8270 bytes)
Re: [AMBER] Amber20 pmemd.cuda performance problems (especially on Turing-based GPUs) Thomas Zeiser (Mon May 25 2020 - 02:01:09 PDT)
1. 20-v100.pdf (47507 bytes)
2. 20-rtx2080ti.pdf (47150 bytes)
3. 20-gtx1080ti.pdf (46329 bytes)
4. 20-gtx1080.pdf (47040 bytes)
5. 20-medusa.pdf (53345 bytes)
[AMBER] installation failed libsanderles.dir amd plumed Andrew Waight (Tue May 26 2020 - 21:07:59 PDT)
1. cmake.log (28675 bytes)
[AMBER] Missing bond parameters after MCPB.py Oleksandr Kravchenko (Wed May 27 2020 - 03:29:31 PDT)
1. biqa_tleap.out (8300 bytes)
2. tleap_input_files.zip (5042 bytes)

Last message date: Sun May 31 2020 - 17:00:02 PDT
Archived on: Wed Dec 25 2024 - 05:55:58 PST

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