PARMCONV & MMPBSA issue with Solvated topology 0 has IFBOX == 0

galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry

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PARMCONV & MMPBSA issue with Solvated topology 0 has IFBOX == 0 #74

Open chrisbarnettster opened 4 years ago

chrisbarnettster commented 4 years ago

This is probably something to do with the prmtop files passed to MMPBSA. There are som exciting challenges with alternative forcefields that still need to be considered in the parmconv tool but this seems to be another issue.

chrisbarnettster commented 4 years ago

Checked a locally created prmtop from .gro and .top and all works. Seems that the tool is not reading the .gro file although still able to create a prmtop.

Fixed issue in Jinja template and added a new test to look for this error. See PR in progress #75