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mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
121 stars 78 forks source link

Documentation regarding input/output options #81

Open ctk3b opened 7 years ago

ctk3b commented 7 years ago

Current inputs can come from mbuild, parmed or openmm topologies + an xml file.

By default Forcefield.apply() yields a parmed structure but for users interested in running in OpenMM we can also easily break out earlier. This needs to be tidied up a bit and properly documented.

mattwthompson commented 4 years ago

We should probably add a page in the documentation that is clear about this; I believe we still only currently support those three formats, but that is likely to change in the future.