# Create a benzene-toluene system in explicit TIP3P solvent. # Load parameters and ions. parm99 = loadamberparams parm99.dat loadOff solvents.lib loadOff ions94.lib gaff = loadamberparams gaff.dat # Load unsolvated ion pair. nacl = loadpdb nacl.pdb check nacl # Solvate nacl. solvatebox nacl TIP3PBOX 9.0 iso saveamberparm nacl nacl-solvated.prmtop nacl-solvated.crd savepdb nacl nacl-solvated.pdb quit