Files
lammps/src/FEP
..
2022-01-21 14:45:53 -05:00
2021-06-29 20:12:59 -04:00

This package provides methods for performing free energy perturbation
simulations with soft-core pair potentials in LAMMPS.

See the doc page for the fix adapt/fep command to get started.

There are example scripts for using this package in
examples/PACKAGES/fep.

There are auxiliary tools for using this package in tools/fep.

The person who created this package is Agilio Padua at ENS de Lyon
(agilio.padua at ens-lyon.fr)
Contact him directly if you have questions.

Pair style morse/soft was contributed by Stefan Paquay, s.paquay at tue.nl
Applied Physics/Theory of Polymers and Soft Matter,
Eindhoven University of Technology (TU/e), The Netherlands
Contact him in case of problems with this pair style.

Pair styles lj/class2/soft were contributed by Evangelos Voyiatzis at
Technical University of Darmstadt (e.voyiatzis at theo.chemie.tu-darmstadt.de)
Contact him in case of problems with these pair styles.