schrodinger.application.bioluminate.met_oxidation.md_sim_runner module

schrodinger.application.bioluminate.met_oxidation.md_sim_runner.write_msj_file(msj_filename, time, n_frames=100)

schrodinger.application.bioluminate.met_oxidation.md_sim_runner.run(struct_file, jobname, sim_time=5000)

Run MD on a structure file and return the output traj filename