Amber Archive Mar 2025 by messages with attachments

75 messages: Starting Sun Mar 02 2025 - 10:00:02 PST, Ending Mon Mar 31 2025 - 15:30:02 PDT
This period: Most recent messages
sort by: [ thread ] [ author ] [ date ] [ subject ] [ attachment ]

[AMBER] A problem in parametrizing a fused heteroaromatic compound YOKOI Taiyo via AMBER (Tue Mar 04 2025 - 02:16:41 PST)
1. atomtype.png (75524 bytes)
2. ITD_abcg2.frcmod (1779 bytes)
3. ITD_abcg2.mol2 (2452 bytes)
4. minimized.png (42094 bytes)
[AMBER] Compilation errors with CUDA 12.6 RUBEN ANTONIO ROMO MANCILLAS via AMBER (Wed Mar 05 2025 - 09:57:27 PST)
1. CUDAerrors.txt (31223 bytes)
[AMBER] Issue in using AMBER22 in RTX 4090 TUSHAR GUPTA via AMBER (Wed Mar 12 2025 - 03:41:05 PDT)
1. img_A6000.png (23660 bytes)
2. img_RTX4090.png (13636 bytes)
[AMBER] possibly a bug in the CUDA version of PMEMD Ye Mei via AMBER (Sun Mar 16 2025 - 20:56:43 PDT)
1. 0.00.tar.bz2 (451009 bytes)
[AMBER] How to solve FATAL: Atom .R<*>.A<*> does not have a type. 1464903098 via AMBER (Tue Mar 18 2025 - 18:48:51 PDT)
1. leap.log (7417 bytes)
2. lig1.pdb (33403 bytes)
3. tleap22.in (128 bytes)
[AMBER] How to solve FATAL: Atom .R<*>.A<*> does not have a type. 1464903098 via AMBER (Tue Mar 18 2025 - 19:34:33 PDT)
1. leap.log (7417 bytes)
2. lig1.pdb (33403 bytes)
3. tleap22.in (128 bytes)
[AMBER] FATAL: Atom .R<*>.A<*> does not have a type. 1464903098 via AMBER (Tue Mar 18 2025 - 19:43:36 PDT)
1. leap.log (7417 bytes)
2. lig1.pdb (33403 bytes)
3. tleap22.in (128 bytes)
[AMBER] pmemd.cuda error: invalid argument launching kernel kgBuildSpecial2RestNBPreList Gross, Craig via AMBER (Fri Mar 21 2025 - 05:54:24 PDT)
1. modules.txt (2172 bytes)
[AMBER] Help with ZINC Paramterisation using MCPB.py DIPANKAR DAS 20012 via AMBER (Tue Mar 25 2025 - 07:37:21 PDT)
1. ZAFF_2.zip (58676 bytes)
[AMBER] Issue with PMF Calculation in AMBER Umbrella Sampling SANKAR MAITY via AMBER (Wed Mar 26 2025 - 23:34:55 PDT)
1. free_energy.png (5720 bytes)
2. hist_plot.png (12147 bytes)
3. plot_free_energy.png (5205 bytes)
Re: [AMBER] Installation Error: Daniel Roe via AMBER (Fri Mar 28 2025 - 06:21:29 PDT)
1. InstallAmberFlex.sh (5689 bytes)
Re: [AMBER] Help with ZINC Paramterisation using MCPB.py Li, Zhen via AMBER (Fri Mar 28 2025 - 19:43:59 PDT)
1. image.png (97082 bytes)
Re: [AMBER] Help with ZINC Paramterisation using MCPB.py Li, Zhen via AMBER (Fri Mar 28 2025 - 20:09:32 PDT)
1. image.png (97082 bytes)
Re: [AMBER] Help with ZINC Paramterisation using MCPB.py DIPANKAR DAS 20012 via AMBER (Fri Mar 28 2025 - 20:21:59 PDT)
1. image.png (97082 bytes)
2. image.png (97082 bytes)