Closed davidlmobley closed 8 years ago
@jchodera mentioned we should discuss some choices needing to be made to get between the SMIRFF XML format and OpenMM parameters, given a target molecule and the XML format parameters (https://github.com/open-forcefield-group/open-forcefield-data/issues/9).
@jchodera , what are those choices, so we can provide input?
See https://github.com/open-forcefield-group/smarty/issues/18
This was closed by the other issue and resulting creation of SMIRFF functionality in the smarty repo.
@jchodera mentioned we should discuss some choices needing to be made to get between the SMIRFF XML format and OpenMM parameters, given a target molecule and the XML format parameters (https://github.com/open-forcefield-group/open-forcefield-data/issues/9).
@jchodera , what are those choices, so we can provide input?