Impement virtual site 2,3,4 parsing in GROMACS

shirtsgroup / InterMol

Conversion tool for molecular simulations

MIT License

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Impement virtual site 2,3,4 parsing in GROMACS #302

Closed ctk3b closed 7 years ago

ctk3b commented 7 years ago

@mrshirts I've simply changed the .mdp to continuation = no. In my unit testing, this did not have any affect on the other tests. Any issues with that?

mrshirts commented 7 years ago

Hmm. I'm realizing now that I'm testing this that I don't see a call to process_virtual_sites in gromacs_parser.py, and in my quick test, it doesn't seem to be reading them in.