MM(GB/PB)SA update - Githubissues

galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry

Apache License 2.0

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Closed simonbray closed 3 years ago

simonbray commented 3 years ago

Updating the MM(GB/PB)SA tool as I would like to use it for the covid project:

Add some more options to the tool
Ensure some outputs (decomposition output, temp files) are optionally returned with filter
Ensure exactly one of GB and PB has to be selected and not both or neither

Also updated tool versions for all the AmberTools tools.

bgruening commented 3 years ago

Merci!