Amber Archive Sep 2021 by messages with attachments

181 messages: Starting Wed Sep 01 2021 - 08:00:02 PDT, Ending Thu Sep 30 2021 - 14:30:03 PDT
This period: Most recent messages
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Re: [AMBER] A problem about periodic box dimensions happens to Tutorial 1.7 wangwei1669 (Sun Sep 05 2021 - 06:39:05 PDT)
1. image.png (48264 bytes)
[AMBER] Restart Henry Green (Sun Sep 05 2021 - 22:58:33 PDT)
1. restart1.rar (726998 bytes)
[AMBER] Restart Henry Green (Sun Sep 05 2021 - 23:21:31 PDT)
1. restart.zip (267877 bytes)
Re: [AMBER] Restart Henry Green (Mon Sep 06 2021 - 06:45:34 PDT)
1. NPT_md2__1_.in (390 bytes)
2. NPT_Nores.mdout (182973 bytes)
3. NPT_Nores.in (304 bytes)
4. NPT_md2__1_.mdout (85542 bytes)
5. NVT_md8.mdout (400574 bytes)
6. NVT_md8.in (272 bytes)
7. NVT_md8__1_.in (272 bytes)
8. NVE_md9.in (261 bytes)
9. NPT_md2.mdout (86439 bytes)
10. NPT_md2.in (390 bytes)
[AMBER] TI simulation for ligand vanishing Delwakkada Liyanage, Senal Dinuka (Thu Sep 09 2021 - 09:45:30 PDT)
1. mdin0.00922 (500 bytes)
2. mdin0.999 (498 bytes)
3. mdout0.999 (128489 bytes)
4. mdout0.00922 (128551 bytes)
Re: [AMBER] cudaMemcpyToSymbol: SetSim copy to cSim failed invalid device symbol ARITRA MITRA (Mon Sep 13 2021 - 09:05:31 PDT)
1. 09-13_20-54-27.diff (970 bytes)
2. 09-13_20-54-27.log (49404 bytes)
3. errors (163093 bytes)
[AMBER] Restart/Reference file for targeted MD Rafał Madaj (Tue Sep 21 2021 - 05:16:27 PDT)
1. prod.in (289 bytes)
[AMBER] Error installing amber macOS M1 Rodrigo da Silva Bitzer (Thu Sep 23 2021 - 12:50:29 PDT)
1. CMakeError.log (5726 bytes)
2. CMakeOutput.log (246582 bytes)
Re: [AMBER] Error installing amber macOS M1 Rodrigo da Silva Bitzer (Fri Sep 24 2021 - 15:33:19 PDT)
1. cmake.log (208133 bytes)
[AMBER] zero torsion in DUMPAVE file in a sander run jamal kazazi (Sun Sep 26 2021 - 23:16:46 PDT)
1. 1_disang.120 (123 bytes)
2. 2_equil.rst (171448 bytes)
3. 3_dihedral_120.dat (191 bytes)
4. 3_prod.in (388 bytes)
5. 3_prod.out (12348 bytes)
6. ala_tri.prmtop (590166 bytes)
[AMBER] TI in membrane system Rafał Madaj (Mon Sep 27 2021 - 01:22:36 PDT)
1. ti.in (811 bytes)
[AMBER] problem about the absolutely binding free energy calculation neildancer.sina.com (Mon Sep 27 2021 - 22:39:51 PDT)
1. C12_C13_RTV.png (248196 bytes)
2. ti.in.template (1193 bytes)