##########################################################################
### PROTEIN KINASE INHIBITOR BINDING ENERGY -- MOLECULAR SURFACE
### $Id$
###
### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for
### syntax help.
##########################################################################

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 1.4
    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 1.4
    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 1.4
    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 1.4
    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 1.4
    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 1.4
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

# COMBINE INTO BINDING ENERGY
print elecEnergy complex-fine - lig-fine - pka-fine end

quit
