# Create a solvated benzene system. source leaprc.ff96 source leaprc.gaff # Load solute. system = loadmol2 benzene.gaff.mol2 solute_params = loadamberparams benzene.frcmod # Describe system. desc system check system # Solvate in water box. solvateBox system TIP3PBOX 9.0 iso # Write parameters. saveAmberParm system system.prmtop system.crd quit