File: apbs-smol.in

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##########################################################################
### HCA/ACETAZOLAMIDE BINDING
### $Id: apbs-smol.in 1258 2008-04-10 17:50:16Z sdg0919 $
###
###  Please see APBS documentation (http://apbs.sourceforge.net/doc/) for
### syntax help.
##########################################################################

read 
    mol pqr acet.pqr                    # Read molecule 1
    mol pqr hca.pqr                    # Read molecule 1
    mol pqr complex.pqr                   # Read molecule 1
end

# ACETAZOLAMIDE POTENTIAL
elec name acet
    mg-auto
    dime 65 65 65
    cglen 96.0 96.0 96.0
    fglen 14.4 14.4 14.4
    fgcent mol 1
    cgcent mol 1
    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 78.54
    chgm spl0
    srfm smol
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

# HCA POTENTIAL
elec name hca
    mg-auto
    dime 65 65 65
    cglen 96.0 96.0 96.0
    fglen 14.4 14.4 14.4
    fgcent mol 1
    cgcent mol 1
    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 78.54
    chgm spl0
    srfm smol
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

# COMPLEX POTENTIAL
elec name complex
    mg-auto
    dime 65 65 65
    fglen 14.4 14.4 14.4
    cglen 96.0 96.0 96.0
    fgcent mol 1
    cgcent mol 1
    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 78.54
    chgm spl0
    srfm smol
    srad 0.0
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
end

# CALCULATE BINDING ENERGY
print energy complex - acet - hca end

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