cbc-univie / transformato

Set up relative free energy calculations using a common scaffold

https://cbc-univie.github.io/transformato/

MIT License

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Closed JohannesKarwou closed 2 years ago

JohannesKarwou commented 2 years ago

Some small modifications for choosing domdec as MD engine. In addition, I moved the check_switching_function into utils.py (https://github.com/wiederm/transformato/pull/94/commits/0d40624059df038d6e3c49c7321f1c71ed1dcc16) and it should be possible to run multiple runs for rsfe as well (https://github.com/wiederm/transformato/pull/94/commits/38889ddb5a922573a3697a6a567ffcd17d8ec521)

codecov-commenter commented 2 years ago

Codecov Report

Merging #94 (41ebbf3) into master (387e4d2) will decrease coverage by 0.06%. The diff coverage is 60.86%.

Additional details and impacted files

JohannesKarwou commented 2 years ago

LGTM! Can you clarify: is now domdec-gpu turned on for all CHARMM runs?

Currently yes, but maybe its better to by default use standard CHARMM, I will revert that