##########################################################################
### POINT CHARGE POTENTIAL OF MEAN FORCE
### $Id$
###
### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for
### syntax help.
##########################################################################

read 
    mol pqr mol0.pqr
    mol pqr mol1.pqr
    mol pqr complex-0_1.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
