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##########################################################################
# POINT CHARGE POTENTIAL OF MEAN FORCE
##########################################################################
read
mol pqr mol0.pqr
mol pqr mol2.pqr
mol pqr complex-0_2.pqr
end
# COMPONENT 1 ENERGY
elec name point1
mg-manual
dime 65 65 65
grid 0.21 0.21 0.21
gcent 0.0 0.0 0.0
mol 1
lpbe
bcfl mdh
pdie 78.54
sdie 78.54
chgm spl0
srfm spl2
srad 1.4
swin 0.3
sdens 10.0
temp 298.15
calcenergy comps
calcforce no
end
# COMPONENT 2 ENERGY
elec name point2
mg-manual
dime 65 65 65
grid 0.21 0.21 0.21
gcent 0.0 0.0 0.0
mol 2
lpbe
bcfl mdh
pdie 78.54
sdie 78.54
chgm spl0
srfm spl2
srad 1.4
swin 0.3
sdens 10.0
temp 298.15
calcenergy comps
calcforce no
end
# COMPLEX ENERGY
elec name complex
mg-manual
dime 65 65 65
grid 0.21 0.21 0.21
gcent 0.0 0.0 0.0
mol 3
lpbe
bcfl mdh
pdie 78.54
sdie 78.54
chgm spl0
srfm spl2
srad 1.4
swin 0.3
sdens 10.0
temp 298.15
calcenergy comps
calcforce no
end
# BINDING ENERGY
print elecEnergy complex - point1 - point2 end
quit
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