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# ION-PROTEIN BINDING ENERGY
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read 
    mol pqr small491.pqr
    mol pqr 491.pqr 
    mol pqr complex.pqr
end

# ENERGY OF PROTEIN CHUNK
elec name protein
    mg-manual
    dime  129 129 129
    glen  67  67  75
    gcent mol 3
    mol 1
    npbe
    bcfl mdh
    ion charge 1 conc 0.050 radius 2.0
    ion charge -1 conc 0.050 radius 2.0
    pdie 12.0
    sdie 78.4
    chgm spl0
    srfm mol
    srad 1.4
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

# ENERGY OF ION
elec name ion
    mg-manual
    dime  129 129 129
    glen  67  67  75
    gcent mol 3
    mol 2
    npbe
    bcfl mdh
    ion charge 1 conc 0.050 radius 2.0
    ion charge -1 conc 0.050 radius 2.0
    pdie 12
    sdie 78.4
    chgm spl0
    srfm mol
    srad 1.4
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

# ENERGY OF COMPLEX
elec name complex
    mg-manual
    dime  129 129 129
    glen  67  67  75
    gcent mol 3
    mol 3
    npbe
    bcfl mdh
    ion charge 1 conc 0.050 radius 2.0
    ion charge -1 conc 0.050 radius 2.0
    pdie 12
    sdie 78.4
    chgm spl0
    srfm mol
    srad 1.4
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

# COMBINE INTO BINDING ENERGY
print elecEnergy complex - protein - ion end

quit
