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Install.sh
Install.sh
 
 
README
README
 
 
compute_fep.cpp
compute_fep.cpp
 
 
compute_fep.h
compute_fep.h
 
 
fix_adapt_fep.cpp
fix_adapt_fep.cpp
 
 
fix_adapt_fep.h
fix_adapt_fep.h
 
 
pair_coul_cut_soft.cpp
pair_coul_cut_soft.cpp
 
 
pair_coul_cut_soft.h
pair_coul_cut_soft.h
 
 
pair_coul_long_soft.cpp
pair_coul_long_soft.cpp
 
 
pair_coul_long_soft.h
pair_coul_long_soft.h
 
 
pair_lj_charmm_coul_long_soft.cpp
pair_lj_charmm_coul_long_soft.cpp
 
 
pair_lj_charmm_coul_long_soft.h
pair_lj_charmm_coul_long_soft.h
 
 
pair_lj_class2_coul_cut_soft.cpp
pair_lj_class2_coul_cut_soft.cpp
 
 
pair_lj_class2_coul_cut_soft.h
pair_lj_class2_coul_cut_soft.h
 
 
pair_lj_class2_coul_long_soft.cpp
pair_lj_class2_coul_long_soft.cpp
 
 
pair_lj_class2_coul_long_soft.h
pair_lj_class2_coul_long_soft.h
 
 
pair_lj_class2_soft.cpp
pair_lj_class2_soft.cpp
 
 
pair_lj_class2_soft.h
pair_lj_class2_soft.h
 
 
pair_lj_cut_coul_cut_soft.cpp
pair_lj_cut_coul_cut_soft.cpp
 
 
pair_lj_cut_coul_cut_soft.h
pair_lj_cut_coul_cut_soft.h
 
 
pair_lj_cut_coul_long_soft.cpp
pair_lj_cut_coul_long_soft.cpp
 
 
pair_lj_cut_coul_long_soft.h
pair_lj_cut_coul_long_soft.h
 
 
pair_lj_cut_soft.cpp
pair_lj_cut_soft.cpp
 
 
pair_lj_cut_soft.h
pair_lj_cut_soft.h
 
 
pair_lj_cut_tip4p_long_soft.cpp
pair_lj_cut_tip4p_long_soft.cpp
 
 
pair_lj_cut_tip4p_long_soft.h
pair_lj_cut_tip4p_long_soft.h
 
 
pair_morse_soft.cpp
pair_morse_soft.cpp
 
 
pair_morse_soft.h
pair_morse_soft.h
 
 
pair_tip4p_long_soft.cpp
pair_tip4p_long_soft.cpp
 
 
pair_tip4p_long_soft.h
pair_tip4p_long_soft.h
 
 

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.

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.