pyqmmm.cli

Command-line interface (CLI) entry point.

Module Contents

Functions

welcome()
cli()	CLI entry point
md(gbsa_submit, gbsa_analysis, compute_hbond, ...)	Functions for molecular dynamics (MD) simulations.
qm(plot_energy, flip_xyz, plot_mechanism, ...)	Functions for quantum mechanics (QM) simulations.

pyqmmm.cli.welcome()

pyqmmm.cli.cli()

CLI entry point

pyqmmm.cli.md(gbsa_submit, gbsa_analysis, compute_hbond, hbond_analysis, last_frame, residue_list, colored_rmsd, restraint_plot, strip_all, dssp_plot, rmsf, quick_csa, cc_coupling, compare_distances, plot_rmsd)

Functions for molecular dynamics (MD) simulations.

pyqmmm.cli.qm(plot_energy, flip_xyz, plot_mechanism, residue_decomp, qm_replace_pdb, bond_valence, orca_scan, orca_neb_restart)

Functions for quantum mechanics (QM) simulations.