source leaprc.protein.ff14SB source leaprc.water.tip3p loadamberparams frcmod.ionsjc_tip3p loadamberparams ccl2.frcmod pep = loadPdb pep1.pdb ccl2 = loadPdb ccl2.pdb complex = combine {pep ccl2} savePdb complex complex1.pdb solvcomplex = combine {pep ccl2} solvateBox solvcomplex TIP3PBOX 10 #neutralize the system addions solvcomplex Cl- 0 addions solvcomplex Na+ 0 savepdb solvcomplex solvcomplex.pdb #check the system charge solvcomplex check solvcomplex saveAmberParm solvcomplex solvcomplex1.prmtop solvcomplex1.rst7