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#! /usr/bin/env -S bash -e
#equilibration time in Gromacs units (ps)
equi=200
echo equi = $equi
if [[ ! -f ../atomistic/topol.tpr || ! -f ../atomistic/traj.trr ]]; then
echo "Run atomistic simulation in ../atomistic first"
exit 1
fi
echo "Running force matching"
csg_fmatch --top ../atomistic/topol.tpr --trj ../atomistic/traj.trr --begin $equi --options fmatch.xml --cg hexane.xml
#integrate force tables to get potential
csg_call table integrate bond.force bond.pot
csg_call table linearop bond.pot bond.pot -1 0
csg_call table integrate angle.force angle.pot
csg_call table linearop angle.pot angle.pot -1 0
csg_call table integrate A-A.force A-A.pot
csg_call table linearop A-A.pot A-A.pot -1 0
csg_call table integrate B-B.force B-B.pot
csg_call table linearop B-B.pot B-B.pot -1 0
csg_call table integrate A-B.force A-B.pot
csg_call table linearop A-B.pot A-B.pot -1 0
cp bond.pot input_bond.pot
cp angle.pot input_angle.pot
cp A-A.pot input_A-A.pot
cp A-B.pot input_A-B.pot
cp B-B.pot input_B-B.pot
csg_call --ia-type bond --ia-name bond --options fmatch.xml convert_potential gromacs --clean input_bond.pot table_b1.xvg
csg_call --ia-type angle --ia-name angle --options fmatch.xml convert_potential gromacs --clean input_angle.pot table_a1.xvg
csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml convert_potential gromacs --clean input_A-A.pot table_A_A.xvg
csg_call --ia-type non-bonded --ia-name A-B --options fmatch.xml convert_potential gromacs --clean input_A-B.pot table_A_B.xvg
csg_call --ia-type non-bonded --ia-name B-B --options fmatch.xml convert_potential gromacs --clean input_B-B.pot table_B_B.xvg
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