Free energy perturbation for LAMMPS, with soft-core pair potentials.
The compute fep, the fix adapt/fep and several soft-core pair styles
are included in the LAMMPS distribution (main code and also the
LAMMPS-ICMS version) as the USER-FEP package. The kspace package is
required.
To compile the USER-FEP package, cd to lammps/src:
make yes-user-fep
make 'machine'
The compute fep, the fix adapt/fep and the soft-core pair styles have their documentation pages in the the doc directory.
Some examples are provided.