source leaprc.ff03 loadamberparams water.frcmod mol = copy WAT set mol.1 name MOL savepdb mol water.pdb solvateoct mol TIP3PBOX 15.0 savepdb mol WAT_TIP3P.pdb saveamberparm mol WAT_TIP3P.prmtop WAT_TIP3P.inpcrd set mol.1.1 charge 0.00 set mol.1.2 charge 0.00 set mol.1.3 charge 0.00 saveamberparm mol WAT_TIP3P_nocharge.prmtop WAT_TIP3P_nocharge.inpcrd set mol.1.1 type DO set mol.1.2 type DH set mol.1.3 type DH saveamberparm mol WAT_TIP3P_nothing.prmtop WAT_TIP3P_nothing.inpcrd quit