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galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry
Apache License 2.0
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Parmconv #65

Closed chrisbarnettster closed 4 years ago

chrisbarnettster commented 4 years ago

This tool converts parameter and topology files that represent a solvated complex into parameter files for the ligand, receptor, complex and solvated complex in AMBER prmtop format. These files are needed for MMPBSA calculations.

tsenapathi commented 4 years ago

@chrisbarnettster is it possible to moove this tool and the other MMGBSA tool to free_energy directory instead of the build tools?

chrisbarnettster commented 4 years ago

@chrisbarnettster is it possible to moove this tool and the other MMGBSA tool to free_energy directory instead of the build tools?

@tsenapathi This has definitely been on my mind. These tools are part of AmberTools so I have kept them with the other AmberTools which happen to be in the buildtools dir. Perhaps AmberTools should be its own thing. Maybe leave for another PR ?

chrisbarnettster commented 4 years ago

ping @bgruening, happy for merge to go ahead?

bgruening commented 4 years ago

Feel free to merge when you have 1 approval.