source leaprc.protein.ff19SB source leaprc.DNA.OL21 source leaprc.water.opc #source leaprc.gaff2 source leaprc.openff loadAmberParams mol_gmx_unique.frcmod loadAmberParams frcmod.ionslm_126_opc loadamberprep ATP.prep loadamberparams ATP.frcmod loadamberprep ZAFF.prep #Load ZAFF prep file loadamberparams ZAFF.frcmod #Load ZAFF frcmod file LIG = loadmol2 mol_gmx_unique.mol2 mol = loadpdb clean.pdb #Load the PDB file bond mol.360.ZN mol.242.SG bond mol.360.ZN mol.234.SG bond mol.360.ZN mol.235.SG bond mol.360.ZN mol.228.NE2 savepdb mol complex_dry.pdb #Save the pdb file saveamberparm mol complex_dry.parm7 complex_dry.rst7 #Save the topology and coordiante files solvatebox mol TIP4PEWBOX 10.0 addions mol NA 59 addions mol CL 44 savepdb mol complex.pdb saveamberparm mol complex.parm7 complex.rst7 quit #Quit tleap ~