Compatibility

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.)

AMBER

• AmberTools22

• AmberTools21

• AmberTools20

• AmberTools19

• AmberTools18

Note that AmberTools >= 20 is required for Open Force Field support. We currently have support for force fields with CMAP terms, e.g. ff19SB.

GROMACS

• 2021 series

• 2020 series

• 2019 series

• 2018 series

NAMD

• 2.14

• 2.13

• 2.12