lammps/src/USER-FEP3e8e2911cc15master
lammps/src/USER-FEP
3e8e2911cc15master
USER-FEP
USER-FEP
README
README
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/USER/fep.
There are auxiliary tools for using this package in tools/fep.
The person who created this package is Agilio Padua at Université Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.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.
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