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# PROTEIN KINASE BINDING ENERGY -- VAN DER WAALS SURFACE
##########################################################################

read 
    mol pqr bx6_7_lig_apbs.pqr
    mol pqr bx6_7_apo_apbs.pqr
    mol pqr bx6_7_bin_apbs.pqr
end

# LIGAND ENERGY (FOCUSING)
elec name lig-coarse
    mg-manual
    dime 97 97 97
    glen 70 70 70
    gcent mol 3
    mol 1
    lpbe
    bcfl sdh
    ion charge 1 conc 0.000 radius 2.0                 
    ion charge -1 conc 0.000 radius 2.0              
    pdie 2.0
    sdie 78.00
    chgm spl0
    srfm mol
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end
elec name lig-fine
    mg-manual
    dime 97 97 97
    grid 0.25 0.25 0.25
    gcent mol 1
    mol 1
    lpbe
    bcfl focus
    ion charge 1 conc 0.000 radius 2.0                 
    ion charge -1 conc 0.000 radius 2.0 
    pdie 2.0
    sdie 78.00
    chgm spl0
    srfm mol
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

# KINASE ENERGY (FOCUSING)
elec name pka-coarse
    mg-manual
    dime 97 97 97
    glen 70 70 70
    gcent mol 3
    mol 2
    lpbe
    bcfl sdh
    ion charge 1 conc 0.000 radius 2.0                 
    ion charge -1 conc 0.000 radius 2.0 
    pdie 2.0
    sdie 78.00
    chgm spl0
    srfm mol
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end
elec name pka-fine
    mg-manual
    dime 97 97 97
    grid 0.25 0.25 0.25
    gcent mol 1
    mol 2
    lpbe
    bcfl focus
    ion charge 1 conc 0.000 radius 2.0                 
    ion charge -1 conc 0.000 radius 2.0 
    pdie 2.0
    sdie 78.00
    chgm spl0
    srfm mol
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

# COMPLEX ENERGY (FOCUSING)
elec name complex-coarse
    mg-manual
    dime 97 97 97
    glen 70 70 70
    gcent mol 3
    mol 3
    lpbe 
    bcfl sdh
    ion charge 1 conc 0.000 radius 2.0                 
    ion charge -1 conc 0.000 radius 2.0 
    pdie 2.0
    sdie 78.00
    chgm spl0
    srfm mol
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end
elec name complex-fine
    mg-manual
    dime 97 97 97
    grid 0.25 0.25 0.25
    gcent mol 1
    mol 3
    lpbe
    bcfl focus
    ion charge 1 conc 0.000 radius 2.0                 
    ion charge -1 conc 0.000 radius 2.0 
    pdie 2.0
    sdie 78.00
    chgm spl0
    srfm mol
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

print elecEnergy complex-fine - lig-fine - pka-fine end

quit
