read mol pqr ion.pqr # Read molecule 1 end elec name solvated mg-manual # Use the multigrid method dime 65 65 65 # Grid dimensions (c 2^(l+1) +1) # (in x, y, z) nlev 4 # Number of levels in multilevel # hierarchy (usually 'l' from above # definition) grid 0.33 0.33 0.33 # Grid spacings (A) # glen 100 100 100 # You can EITHER specify the grid # lengths OR the grid spacing gcent mol 1 # This can either be 'mol n' to center # on a specific molecule or (x, y, z) # coordinates chgm spl2 # Charge disc method mol 1 # Which molecule (1, 2, ...) lpbe # lpbe/npbe = linear/nonlinear PBE bcfl mdh # Boundary condition flag # 0 => Zero # 1 => Single DH sphere # 2 => Multiple DH spheres # 4 => Focusing ion 1 0.000 2.0 # Counterion declaration: ion -1 0.000 2.0 # ion pdie 1.0 # Solute dielectric sdie 78.54 # Solvent dielectric chgm spl2 # Charge disc method srfm smol # Surface calculation method # 0 => Mol surface for epsilon; # inflated VdW for kappa; no # smoothing # 1 => As 0 with harmoic average # smoothing # 2 => Cubic spline sdens 10.0 srad 1.4 # Solvent radius swin 0.3 # Surface cubic spline window temp 298.15 # Temperature gamma 0.105 # Surface tension (in kJ/mol/A^2) calcenergy total # Energy I/O (to stdout) # 0 => don't write out energy # 1 => write out total energy # 2 => write out total energy and all # components calcforce no # Atomic forces I/O (to stdout) # 0 => don't write out forces # 1 => write out net forces on molecule # 2 => write out atom-level forces end elec name reference mg-manual # Use the multigrid method dime 65 65 65 # Grid dimensions (c 2^(l+1) +1) # (in x, y, z) nlev 4 # Number of levels in multilevel # hierarchy (usually 'l' from above # definition) grid 0.33 0.33 0.33 # Grid spacings (A) # glen 100 100 100 # You can EITHER specify the grid # lengths OR the grid spacing gcent mol 1 # This can either be 'mol n' to center # on a specific molecule or (x, y, z) # coordinates mol 1 # Which molecule (1, 2, ...) lpbe # lpbe/npbe = linear/nonlinear PBE bcfl mdh # Boundary condition flag # 0 => Zero # 1 => Single DH sphere # 2 => Multiple DH spheres # 4 => Focusing ion 1 0.000 2.0 # Counterion declaration: ion -1 0.000 2.0 # ion pdie 1.0 # Solute dielectric sdie 1.0 # Solvent dielectric chgm spl2 # Charge disc method sdens 10.0 srfm smol # Surface calculation method # 0 => Mol surface for epsilon; # inflated VdW for kappa; no # smoothing # 1 => As 0 with harmoic average # smoothing # 2 => Cubic spline srad 1.4 # Solvent radius swin 0.3 # Surface cubic spline window temp 298.15 # Temperature gamma 0.105 # Surface tension (in kJ/mol/A^2) calcenergy total # Energy I/O (to stdout) # 0 => don't write out energy # 1 => write out total energy # 2 => write out total energy and all # components calcforce no # Atomic forces I/O (to stdout) # 0 => don't write out forces # 1 => write out net forces on molecule # 2 => write out atom-level forces end print energy 1 - 2 end quit