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Diffusion lammps 69c06791a580

import USER-FEP package from https://github.com/agiliopadua/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
jungeOct 6 2016, 16:49
Parents
rLAMMPSee04f975b3da: some more dead code removal. number of warnings getting small now
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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

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

rLAMMPS69c06791a580

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