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Laboratory for Biomolecular Simulation Research
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Created date
update documentation for upcoming migration
AmberDPRc!4
· created
Dec 18, 2023
by
Jinzhe Zeng
Merged
updated
Apr 03, 2024
support opc water
FE-Workflow!9
· created
Nov 07, 2023
by
Jinzhe Zeng
Merged
updated
Nov 10, 2023
Update README.md
fe-toolkit!1
· created
Mar 09, 2023
by
tjgiese
Merged
updated
Mar 09, 2023
Resolve "getmask.py: hard-coded "/usr/bin/python" will cause Python2/3 conflict on a machine with Python 2 installed."
FE-Workflow!8
· created
Jan 12, 2023
by
Shi Zhang
Merged
Approved
updated
Nov 10, 2023
export `LD_LIBRARY_PATH` when executing `configure`
AmberDPRc!3
· created
Dec 16, 2022
by
Jinzhe Zeng
Merged
updated
Dec 16, 2022
migrate to DeePMD-kit header-only C++ API
AmberDPRc!2
· created
Nov 23, 2022
by
Jinzhe Zeng
Merged
updated
Dec 19, 2022
fill-in instructions for DeePMD-kit
AmberDPRc!1
· created
Jun 07, 2022
by
Jinzhe Zeng
Merged
Approved
updated
Jun 07, 2022
fixed args.name when not explicitly specified
FE-Workflow!7
· created
Jan 19, 2021
by
tjgiese
Merged
updated
Jan 19, 2021
added -n option to extractparams
FE-Workflow!6
· created
Dec 21, 2020
by
tjgiese
Merged
Approved
updated
Dec 21, 2020
revert lib file generation except when res2 name is an int
FE-Workflow!5
· created
Dec 11, 2020
by
tjgiese
Merged
updated
Dec 11, 2020
revert loadpdb back to loadpdbusingseq unless residue name is an integer
FE-Workflow!4
· created
Dec 11, 2020
by
tjgiese
Merged
updated
Dec 11, 2020
numerical residue name generalization
FE-Workflow!3
· created
Dec 11, 2020
by
tjgiese
Merged
Approved
updated
Dec 11, 2020
changes related to numerical ligand names
FE-Workflow!2
· created
Dec 10, 2020
by
tjgiese
Merged
Approved
updated
Dec 10, 2020
added Tools/parmutils-ExtractParams.py
FE-Workflow!1
· created
Dec 10, 2020
by
tjgiese
Merged
Approved
updated
Dec 10, 2020