##########################################################################
### 1D7H/DMSO BINDING ENERGY
### $Id$
###
### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for
### syntax help.
##########################################################################

read 
  mol pqr 1d7h-dmso-complex.pqr 
  mol pqr dmso-min.pqr 
  mol pqr 1d7h-min.pqr
end

# COMPLEX -- SOLVATED STATE (FOCUSING)
elec name complex-solv-coarse
    mg-manual
    dime 65 65 65
    grid 1.5 1.5 1.5
    gcent mol 1
    mol 1
    lpbe
    bcfl mdh
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie 78.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end
elec name complex-solv-fine
    mg-manual
    dime 65 65 65
    grid 0.225 0.225 0.225
    gcent mol 2
    mol 1
    lpbe
    bcfl focus
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie 78.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end

# COMPLEX -- REFERENCE STATE (FOCUSING)
elec name complex-ref-coarse
    mg-manual
    dime 65 65 65
    grid 1.5 1.5 1.5
    gcent mol 1
    mol 1
    lpbe
    bcfl mdh
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie  2.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end
elec name complex-ref-fine
    mg-manual
    dime 65 65 65
    grid 0.225 0.225 0.225
    gcent mol 2
    mol 1
    lpbe
    bcfl focus
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie  2.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end

# DMSO -- SOLVATED STATE (FOCUSING)
elec name dmso-solv-coarse
    mg-manual
    dime 65 65 65
    grid 1.5 1.5 1.5
    gcent mol 2
    mol 2
    lpbe
    bcfl mdh
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie 78.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end
elec name dmso-solv-fine
    mg-manual
    dime 65 65 65
    grid 0.225 0.225 0.225
    gcent mol 2
    mol 2
    lpbe
    bcfl focus
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie 78.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end

# DMSO -- REFERENCE STATE (FOCUSING)
elec name dmso-ref-coarse
    mg-manual
    dime 65 65 65
    grid 1.5 1.5 1.5
    gcent mol 2
    mol 2
    lpbe
    bcfl mdh
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie  2.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end
elec name dmso-ref-fine
    mg-manual
    dime 65 65 65
    grid 0.225 0.225 0.225
    gcent mol 2
    mol 2
    lpbe
    bcfl focus
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie  2.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end

# 1D7H -- SOLVATED STATE (FOCUSING)
elec name 1d7h-solv-coarse
    mg-manual
    dime 65 65 65
    grid 1.5 1.5 1.5
    gcent mol 3
    mol 3
    lpbe
    bcfl mdh
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie 78.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end
elec name 1d7h-solv-fine
    mg-manual
    dime 65 65 65
    grid 0.225 0.225 0.225
    gcent mol 2
    mol 3
    lpbe
    bcfl focus
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie 78.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end

# 1D7H -- REFERENCE STATE (FOCUSING)
elec name 1d7h-ref-coarse
    mg-manual
    dime 65 65 65
    grid 1.5 1.5 1.5
    gcent mol 3
    mol 3
    lpbe
    bcfl mdh
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie  2.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end
elec name 1d7h-ref-fine
    mg-manual
    dime 65 65 65
    grid 0.225 0.225 0.225
    gcent mol 2
    mol 3
    lpbe
    bcfl focus
    ion charge 1 conc 0.010 radius 2.0
    ion charge -1 conc 0.010 radius 2.0
    pdie  2.0
    sdie  2.0
    srfm smol
    chgm spl0
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 300
    calcenergy total
    calcforce no
end

# COMPLEX SOLVATION ENERGY
print elecEnergy complex-solv-fine - complex-ref-fine end

# DMSO SOLVATION ENERGY
print elecEnergy dmso-solv-fine - dmso-ref-fine end

# 1D7H SOLVATION ENERGY
print elecEnergy 1d7h-solv-fine - 1d7h-ref-fine end

# CHANGE IN SOLVATION ENERGY UPON BINDING
print elecEnergy complex-solv-fine - complex-ref-fine - dmso-solv-fine + dmso-ref-fine - 1d7h-solv-fine + 1d7h-ref-fine end

quit