Amber Archive Mar 2025 by messages with attachments
70 messages
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Starting
Sun Mar 02 2025 - 10:00:02 PST,
Ending
Sun Mar 30 2025 - 04:30:03 PDT
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[AMBER] A problem in parametrizing a fused heteroaromatic compound
YOKOI Taiyo via AMBER
(Tue Mar 04 2025 - 02:16:41 PST)
atomtype.png
(75524 bytes)
ITD_abcg2.frcmod
(1779 bytes)
ITD_abcg2.mol2
(2452 bytes)
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)
CUDAerrors.txt
(31223 bytes)
[AMBER] Issue in using AMBER22 in RTX 4090
TUSHAR GUPTA via AMBER
(Wed Mar 12 2025 - 03:41:05 PDT)
img_A6000.png
(23660 bytes)
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)
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)
leap.log
(7417 bytes)
lig1.pdb
(33403 bytes)
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)
leap.log
(7417 bytes)
lig1.pdb
(33403 bytes)
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)
leap.log
(7417 bytes)
lig1.pdb
(33403 bytes)
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)
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)
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)
free_energy.png
(5720 bytes)
hist_plot.png
(12147 bytes)
plot_free_energy.png
(5205 bytes)
Re: [AMBER] Installation Error:
Daniel Roe via AMBER
(Fri Mar 28 2025 - 06:21:29 PDT)
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)
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)
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)
image.png
(97082 bytes)
image.png
(97082 bytes)
Last message date
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Sun Mar 30 2025 - 04:30:03 PDT
Archived on
: Sun Mar 30 2025 - 05:56:23 PDT
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