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ForceField XML Files and Future Spirints for ForceField Class

Open umesh-timalsina opened this issue 5 years ago • 3 comments

Now #186 is merged, the next step would be collect as many XML Files as possible. Infact, the next step should be the ability to convert standard XML files from other packages and convert them to topology in a standard fashion. Please do not hesitate to send your XML files to me. https://gist.github.com/umesh-timalsina/952c9974882d70fee4b7619ba6438c93

umesh-timalsina avatar Jan 16 '20 15:01 umesh-timalsina

See here:

https://github.com/rsdefever/antefoyer/tree/master/antefoyer/xml

rsdefever avatar Jan 16 '20 15:01 rsdefever

Thanks @rsdefever and @ahy3nz for contributing or pointing out your xmls. To close #191, we need the following:

  1. Write our XML converters <- Foyer, OpenMM etc...->: Convert a topology XML into the XML format used by various other packages and viceversa. (I would like this to be setup as a function as well as a command line feature).
  2. A minimalist mapping that looks at Foyer's Force-Filed class and what changes are necessary in topology ForceField class to make it the ForceFiled class in foyer.

umesh-timalsina avatar Jan 21 '20 15:01 umesh-timalsina

This issue warrants some insights from @mosdef-hub/mosdef-contributors

umesh-timalsina avatar Mar 03 '20 22:03 umesh-timalsina