BioSimSpace has been tested against the versions of its external dependencies listed below. Please let us know if you encounter problems by raising an issue on our GitHub page. (It may also work with more recent versions and we will update these lists as they are validated.)
BioSimSpace is built to be compatible with the ambertools and gromacs packages from conda-forge, but this aren’t required as a hard run-time dependency. This is because users will likely choose to install external versions of the packages that are optimised for their particular computing environment and use case.
Note that AmberTools >= 20 is required for Open Force Field support. We currently have support for force fields with CMAP terms, e.g. ff19SB.