openmm/openmmforcefields

Support for ambertools23

xiki-tempula opened this issue · 5 comments

xiki-tempula commented

ambertools23 has been there for a year now and we are interested in using some new options from the ambertools23 which are not available in ambertools22. I wonder if it is possible for openmmforcefields to release a version that supports ambertools23? Thanks.

mattwthompson commented

I don't think this is currently being worked on #280

mattwthompson commented

Release 0.13.0 (upcoming today with some luck, next week otherwise) drops GAFF support but allows AmberTools 23 to be installed alongside it

  • 👍1
mikemhenry commented

0.13.0 has been release! Let us know if you have any questions or issues!

  • 🎉1
xiki-tempula commented

When ambertools24 is released, will it be a easy update?

mattwthompson commented

At installation time (i.e. if only using it for charges with SMIRNOFFTemplateGenerator1): probably, but hard to predict until it's built

For bringing back GAFFTemplateGenerator: shouldn't be harder than the current effort (#280) but can't be sure until it's tried

Footnotes

  1. If using this package is only to get OpenMM objects from SMIRNOFF force fields, Interchange is probably a better option ↩