compute_fep

Free energy perturbation for LAMMPS, with soft-core pair potentials. Uses FEP, Thermodynamic Integration (TI), Mezei FDTI, and Bennet Acceptance Ratio methods. It can be used for alchemical transformations of pair potentials or charges in selected atoms.
Find compute_fep at: https://github.com/agiliopadua/compute_fep

No votes yet.
Please wait...
This entry was posted in Molecular Dynamics. Bookmark the permalink.

Leave a Reply

Your email address will not be published. Required fields are marked *