Add ParmEd version check needed for GROMACS functionality

choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules

MIT License

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Add ParmEd version check needed for GROMACS functionality #217

Closed davidlmobley closed 8 years ago

davidlmobley commented 8 years ago

Earlier versions of ParmEd could harm GROMACS files (modifying FudgeLJ and FudgeQQ to incorrect values). This adds version checks to ensure ParmEd version is new enough.

davidlmobley commented 8 years ago

Merging.

davidlmobley commented 8 years ago

Actually, no. I'll update to resolve #216 first as there should be a new ParmEd version which fixes the issue.

davidlmobley commented 8 years ago

OK, NOW this should be good to merge.