compute_fep
69c06791a580
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Apr 18 2014, 20:35.

Description

import USER-FEP package from https://github.com/agiliopadua/compute_fep

copied the code into the suitable directories and made some adjustments
to include it cleanly. need to think about makeing derived classes, soft
core versions in USER-OMP and also soft-core versions of lj/sdk.

Details

Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Apr 18 2014, 20:35

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPSee04f975b3da: some more dead code removal. number of warnings getting small now

Branches

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Event Timeline

Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPS69c06791a580: import USER-FEP package from https://github.com/agiliopadua/compute_fep (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Apr 18 2014, 20:35

Changes (120)

		Path
A		doc/Eqs/compute_fep_bar.jpg
A		doc/Eqs/compute_fep_bar.tex
A		doc/Eqs/compute_fep_fdti.jpg
A		doc/Eqs/compute_fep_fdti.tex
A		doc/Eqs/compute_fep_fep.jpg
A		doc/Eqs/compute_fep_fep.tex
A		doc/Eqs/compute_fep_lambda.jpg
A		doc/Eqs/compute_fep_lambda.tex
A		doc/Eqs/compute_fep_ti.jpg
A		doc/Eqs/compute_fep_ti.tex
A		doc/Eqs/compute_fep_u.jpg
A		doc/Eqs/compute_fep_u.tex
A		doc/Eqs/compute_fep_vol.jpg
A		doc/Eqs/compute_fep_vol.tex
A		doc/Eqs/pair_coul_soft.jpg
A		doc/Eqs/pair_coul_soft.tex
A		doc/Eqs/pair_lj_soft.jpg
A		doc/Eqs/pair_lj_soft.tex
A		doc/compute_fep.html
A		doc/compute_fep.txt
A		doc/fix_adapt_fep.html
A		doc/fix_adapt_fep.txt
A		doc/pair_lj_soft.html
A		doc/pair_lj_soft.txt
A	(dir)	examples/USER/fep/
A	(dir)	examples/USER/fep/CC-CO/
A		examples/USER/fep/CC-CO/README
A	(dir)	examples/USER/fep/CC-CO/bar01/
A		examples/USER/fep/CC-CO/bar01/bar01.lmp
A		examples/USER/fep/CC-CO/bar01/in.bar01.lmp
A	(dir)	examples/USER/fep/CC-CO/bar10/
A		examples/USER/fep/CC-CO/bar10/bar10.lmp
A		examples/USER/fep/CC-CO/bar10/in.bar10.lmp
A	(dir)	examples/USER/fep/CC-CO/fdti01/
A		examples/USER/fep/CC-CO/fdti01/fdti01.lmp
A		examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp
A	(dir)	examples/USER/fep/CC-CO/fdti10/
A		examples/USER/fep/CC-CO/fdti10/fdti10.lmp
A		examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp
A	(dir)	examples/USER/fep/CC-CO/fep01/
A		examples/USER/fep/CC-CO/fep01/fep01.lmp
A		examples/USER/fep/CC-CO/fep01/in.fep01.lmp
A	(dir)	examples/USER/fep/CC-CO/fep10/
A		examples/USER/fep/CC-CO/fep10/fep10.lmp
A		examples/USER/fep/CC-CO/fep10/in.fep10.lmp
A	(dir)	examples/USER/fep/CC-CO/mols/
A		examples/USER/fep/CC-CO/mols/CC-CO.ff
A		examples/USER/fep/CC-CO/mols/CC-CO.zmat
A		examples/USER/fep/CC-CO/mols/CO-CC.zmat
A		examples/USER/fep/CC-CO/mols/README
A		examples/USER/fep/CC-CO/mols/data.0.lmp
A		examples/USER/fep/CC-CO/mols/data.1.lmp
A		examples/USER/fep/CC-CO/mols/spce.ff
A		examples/USER/fep/CC-CO/mols/spce.zmat
A	(dir)	examples/USER/fep/CH4-CF4/
A		examples/USER/fep/CH4-CF4/README
A	(dir)	examples/USER/fep/CH4-CF4/bar01/
A	(sym)	examples/USER/fep/CH4-CF4/bar01/data.0.lmp
A		examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp
A	(dir)	examples/USER/fep/CH4-CF4/bar10/
A		examples/USER/fep/CH4-CF4/bar10/bar10.lmp
A		examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp
A	(dir)	examples/USER/fep/CH4-CF4/mols/
A		examples/USER/fep/CH4-CF4/mols/CF4-CH4.zmat
A		examples/USER/fep/CH4-CF4/mols/CH4-CF4.ff
A		examples/USER/fep/CH4-CF4/mols/CH4-CF4.zmat
A		examples/USER/fep/CH4-CF4/mols/data.0.lmp
A		examples/USER/fep/CH4-CF4/mols/data.1.lmp
A		examples/USER/fep/CH4-CF4/mols/spce.ff
A		examples/USER/fep/CH4-CF4/mols/spce.zmat
A	(dir)	examples/USER/fep/CH4hyd/
A		examples/USER/fep/CH4hyd/README.md
A	(dir)	examples/USER/fep/CH4hyd/fdti01/
A		examples/USER/fep/CH4hyd/fdti01/fdti01.lmp
A		examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp
A	(dir)	examples/USER/fep/CH4hyd/fdti10/
A		examples/USER/fep/CH4hyd/fdti10/fdti10.lmp
A		examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp
A	(dir)	examples/USER/fep/CH4hyd/fep01/
A		examples/USER/fep/CH4hyd/fep01/fep01.lmp
A		examples/USER/fep/CH4hyd/fep01/in.fep01.lmp
A	(dir)	examples/USER/fep/CH4hyd/fep10/
A		examples/USER/fep/CH4hyd/fep10/fep10.lmp
A		examples/USER/fep/CH4hyd/fep10/in.fep10.lmp
A	(dir)	examples/USER/fep/CH4hyd/mols/
A		examples/USER/fep/CH4hyd/mols/README.md
A		examples/USER/fep/CH4hyd/mols/data.lmp
A		examples/USER/fep/CH4hyd/mols/methane.zmat
A		examples/USER/fep/CH4hyd/mols/oplsaa.ff
A		examples/USER/fep/CH4hyd/mols/tip4pew.ff
A		examples/USER/fep/CH4hyd/mols/tip4pew.zmat
A		examples/USER/fep/README
M		src/Depend.sh
M		src/Makefile
A	(dir)	src/USER-FEP/
A		src/USER-FEP/Install.sh
A		src/USER-FEP/README
A		src/USER-FEP/compute_fep.cpp
A		src/USER-FEP/compute_fep.h
A		src/USER-FEP/fix_adapt_fep.cpp
A		src/USER-FEP/fix_adapt_fep.h
A		src/USER-FEP/pair_coul_cut_soft.cpp
A		src/USER-FEP/pair_coul_cut_soft.h
A		src/USER-FEP/pair_coul_long_soft.cpp
A		src/USER-FEP/pair_coul_long_soft.h
A		src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
A		src/USER-FEP/pair_lj_cut_coul_cut_soft.h
A		src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
A		src/USER-FEP/pair_lj_cut_coul_long_soft.h
A		src/USER-FEP/pair_lj_cut_soft.cpp
A		src/USER-FEP/pair_lj_cut_soft.h
A		src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
A		src/USER-FEP/pair_lj_cut_tip4p_long_soft.h
A		src/USER-FEP/pair_tip4p_long_soft.cpp
A		src/USER-FEP/pair_tip4p_long_soft.h
A	(dir)	tools/fep/
A		tools/fep/bar.py
A		tools/fep/fdti.py
A		tools/fep/fep.py
A		tools/fep/nti.py