intermol.gromacs.gromacs_driver module

intermol.gromacs.gromacs_driver.gromacs_energies(top=None, gro=None, mdp=None, gropath=None, grosuff=None, grompp_check=False)

gropath = path to gromacs binaries grosuff = suffix of gromacs binaries, usually ‘’ or ‘_d’

intermol.gromacs.gromacs_driver.read_file(top_in, gro_in, gropath)

intermol.gromacs.gromacs_driver.write_file(system, top_out, gro_out)