GROMACS Support - Githubissues

michellab / a3fe

Automated Adaptive Absolute alchemical Free Energy calculator

https://a3fe.readthedocs.io/en/latest

GNU General Public License v3.0

50 stars 6 forks source link

GROMACS Support #5

Open fjclark opened 1 month ago

fjclark commented 1 month ago

Allow the user to switch out SOMD for GROMACS for the free energy calculations. Shouldn't be too hard as BioSimSpace already supports ABFE with GROMACS. Steps:

[ ] Fully decouple A3FE from SOMD
[ ] Add support for GROMACS set-up (easy) and parsing GROMACS output (harder)
[ ] Full testing of non-adaptive GROMACS runs
[ ] Full testing of adaptive GROMCAS runs