read 
    mol xml acetic-acid.xml
    mol xml acetate.xml
    mol xml proton.xml
end

# Solvated acetic acid
elec name acetic-solv
    mg-auto
    dime 65 65 65
    cglen 12 12 12
    fglen 6 6 6 
    fgcent mol 1
    cgcent mol 1
    mol 1
    lpbe
    bcfl mdh
    ion charge 1 conc 0.150 radius 2.0
    ion charge -1 conc 0.150 radius 2.0
    pdie 2.0
    sdie 78.0
    chgm spl0
    srfm mol
    srad 0
    swin 0.3
    sdens 10.0
    temp 293.0
    calcenergy total
    calcforce no
end
# Reference acetic acid
elec name acetic-ref
    mg-auto
    dime 65 65 65
    cglen 12 12 12
    fglen 6 6 6
    cgcent mol 1
    fgcent mol 1
    mol 1
    lpbe
    bcfl mdh
    ion charge 1 conc 0.000 radius 2.0
    ion charge -1 conc 0.000 radius 2.0
    pdie 2.0
    sdie 2.0
    chgm spl0                             # Charge disc method (linear)
    srfm mol
    srad 0
    swin 0.3
    sdens 10.0
    temp 293.0
    calcenergy total
    calcforce no
end
# Solvated acetate
elec name acetate-solv
    mg-auto
    dime 65 65 65
    cglen 12 12 12
    fglen 6 6 6 
    fgcent mol 1
    cgcent mol 1
    mol 2
    lpbe
    bcfl mdh
    ion charge 1 conc 0.150 radius 2.0
    ion charge -1 conc 0.150 radius 2.0
    pdie 2.0
    sdie 78.0
    chgm spl0                             # Charge disc method (linear)
    srfm mol
    srad 0
    swin 0.3
    sdens 10.0
    temp 293.0
    calcenergy total
    calcforce no
end

# Acetate ref
elec name acetate-ref
    mg-auto
    dime 65 65 65
    cglen 12 12 12
    fglen  6  6  6
    cgcent mol 1
    fgcent mol 1
    mol 2
    lpbe
    bcfl mdh
    ion charge 1 conc 0.000 radius 2.0
    ion charge -1 conc 0.000 radius 2.0
    pdie 2.0
    sdie 2.0
    chgm spl0                             # Charge disc method (linear)
    srfm mol
    srad 0
    swin 0.3
    sdens 10.0
    temp 293.0
    calcenergy total
    calcforce no
end

# Solvated proton
elec name proton-solv
    mg-auto
    dime 65 65 65
    cglen 12 12 12
    fglen 6 6 6 
    cgcent mol 1
    fgcent mol 1
    mol 3
    lpbe
    bcfl mdh
    ion charge 1 conc 0.150 radius 2.0
    ion charge -1 conc 0.150 radius 2.0
    pdie 2.0
    sdie 78.0
    chgm spl0                             # Charge disc method (linear)
    srfm mol
    srad 0
    swin 0.3
    sdens 10.0
    temp 293.0
    calcenergy total
    calcforce no
end

# Reference proton
elec name proton-ref
    mg-auto
    dime 65 65 65
    cglen 12 12 12
    fglen  6  6  6
    cgcent mol 1
    fgcent mol 1
    mol 3
    lpbe
    bcfl mdh
    ion charge 1 conc 0.000 radius 2.0
    ion charge -1 conc 0.000 radius 2.0
    pdie 2.0
    sdie 2.0
    chgm spl0                             # Charge disc method (linear)
    srfm mol
    srad 0
    swin 0.3
    sdens 10.0
    temp 293.0
    calcenergy total
    calcforce no
end

# SOLVATION OF ACETIC ACID
print elecEnergy acetic-solv - acetic-ref end
# SOLVATION OF ACETATE
print elecEnergy acetate-solv - acetate-ref end
# SOLVATION OF PROTON
print elecEnergy proton-solv - proton-ref end
# TOTAL ENERGY
print elecEnergy acetate-solv - acetate-ref + proton-solv - proton-ref - acetic-solv + acetic-ref end

quit
