source leaprc.ff99SB source leaprc.gaff loadAmberPrep "tony_plm.prep" complex = loadpdb "1icm_ForSim.pdb" solvatebox complex TIP3PBOX 12.0 addions complex Na+ 0 check complex savepdb complex plm_prot.pdb ligand = copy PLM solvatebox ligand TIP3PBOX 12.0 addions ligand Na+ 0 check ligand savepdb ligand plm.pdb