OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
13 stars 1 forks source link

Test against lastest OpenFF release instead of GAFF #48

Open ijpulidos opened 5 months ago

ijpulidos commented 5 months ago

Due to the compatibility issues with the GAFF parameters in latest ambertools, and openmmforcefields temporarily dropping support for it. See for example https://github.com/openmm/openmmforcefields/issues/327 . It is probably advisable to change the tests to use the latest OpenFF release instead of relying on GAFF to have a fully set of tests working in the CI.