##########################################################################
### POTENTIAL CALCULATION FROM PDB FILE
### $Id$
###
### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for
### syntax help.
##########################################################################

read 
    mol pdb mache.pqr
    parm flat param.dat
end

elec name viz
    mg-manual
    dime 129 129 129
    glen 100 100 100
    gcent mol 1
    mol 1
    lpbe
    bcfl sdh
    ion charge 1 conc 0.150 radius 2.0
    ion charge -1 conc 0.150 radius 2.0
    pdie 1.0
    sdie 78.54 
    chgm spl0
    srfm smol
    srad 1.4
    swin 0.3
    sdens 10.0
    temp 298.15
    calcenergy total
    calcforce no
    write pot dx potential
    write sspl dx accessibility
    #write ndens dx ion-density
    #write qdens dx charge-density
    #write edens dx energy-density
    #write charge dx charge
end

quit
