search

openforcefield / open-forcefield-tools

Tools for open forcefield development
MIT License
8 stars 6 forks source link

Discuss choices to be made to get SMIRFF XML format into OpenMM #7

Closed davidlmobley closed 8 years ago

davidlmobley commented 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?

jchodera commented 8 years ago

See https://github.com/open-forcefield-group/smarty/issues/18

davidlmobley commented 8 years ago

This was closed by the other issue and resulting creation of SMIRFF functionality in the smarty repo.