# --------------------------------------------------------------------- # Read in the force field # --------------------------------------------------------------------- source leaprc.ff99SB # --------------------------------------------------------------------- # Read in definitions and partial charges for the modified residue. # --------------------------------------------------------------------- loadoff arm.lib # --------------------------------------------------------------------- # Load the protein. # --------------------------------------------------------------------- PDB = loadpdb myprotein.pdb # --------------------------------------------------------------------- # Make sure everything is in order. # --------------------------------------------------------------------- check PDB # --------------------------------------------------------------------- # Save prmtop and coordinate files. # --------------------------------------------------------------------- saveAmberParm PDB myprotein.prmtop myprotein.inpcrd quit