pyqmmm.cli

Command-line interface (CLI) entry point.

Module Contents

Functions

welcome()
cli()	CLI entry point
io(ppm2png, delete_xyz_atoms, delete_pdb_atoms, ...)	Tools for useful manipulations of common file types.
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.
qmmm(quick_csa)	Functions for multiscale QM/MM simulations.

pyqmmm.cli.welcome()

pyqmmm.cli.cli()

CLI entry point

pyqmmm.cli.io(ppm2png, delete_xyz_atoms, delete_pdb_atoms, translate_pdb_to_center, xyz2pdb, repo2markdown, submit_clustering, bfactor_chg, bfactor_csv)

Tools for useful manipulations of common file types.

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

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, orca_clean_irc, combine_nebs, plot_combine_nebs, extract_energies, extract_gibbs, neb_doubler)

Functions for quantum mechanics (QM) simulations.

pyqmmm.cli.qmmm(quick_csa)

Functions for multiscale QM/MM simulations.