Allow custom forcefield file to be used

cmelab / planckton

Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.

GNU General Public License v3.0

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Allow custom forcefield file to be used #58

Closed chrisjonesBSU closed 3 years ago

chrisjonesBSU commented 3 years ago

I think right now the options are limited to the old custom gaff xml file we have in, or using oplsaa or gaff via foyer and antefoyer. It would be nice to be able to pass in a path to a custom xml file that is loaded by foyer.

chrisjonesBSU commented 3 years ago

After trying to use a custom forcefield with Gwen we figured out how to do it within planckton, but I don't think planckton-flow allows for it. Gwen is opening an issue over there, I'll close this one.