Free energy perturbation in LAMMPS.
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Latest commit 988036f Oct 26, 2016

compute fep

Agilio Padua

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.