read mol pqr e.pqr end # CALCULATION IN SOLVENT solvent dielectric constant = 78.54 elec name acc mg-auto dime 129 129 129 cglen 20 20 20 fglen 8.1 8.1 8.1 cgcent mol 1 fgcent mol 1 mol 1 # Which molecule (1, 2, ...) lpbe # lpbe/npbe = linear/nonlinear PBE bcfl sdh # Boundary condition flag # 1 => Single DH sphere ion 1 0.15 0.0 # 0.1, Counterion declaration: 0.15, 2.0 ion -1 0.15 0.0 # ion pdie 78 # Solute dielectric 4.0 sdie 78 # Solvent dielectric 78 srfm smol # Surface calculation method # 0 => Mol surface for epsilon; chgm spl2 # charge is mapped onto nearest-neighbor # grid points sdens 10.0 srad 0.0 # Solvent radius swin 0.3 # Surface cubic spline window temp 298 # Temperature calcenergy total # Energy I/O (to stdout) # 1 => write out total energy calcforce no # Atomic forces I/O (to stdout) write pot dx e end quit