qmmd.mdsim.bbRMSD

Attributes

parser

Functions

plot_bb_rmsd(→ None)

Plot Backbone RMSD from MD simulations.

Module Contents

qmmd.mdsim.bbRMSD.plot_bb_rmsd(md_path: str, inhibitor_list: List[int] = config.inhibitor_list, num_subplots: int = 6, fig_type: str = 'Hist', separate_chain: bool = False, save_path: str | None = None, show: bool = True) → None[source]

Plot Backbone RMSD from MD simulations.

Parameters:

  • md_path (str) – Path to the MD data directory.

  • inhibitor_list (List[int], optional) – List of inhibitor IDs to plot.

  • num_subplots (int, optional) – Number of subplots.

  • fig_type ({"Hist", "Line"}, optional) – Type of plot.

  • separate_chain (bool, optional) – Whether to plot separate chains (A and B) or the whole molecule.

  • save_path (str, optional) – Path to save the plot.

  • show (bool, optional) – Whether to show the plot.

qmmd.mdsim.bbRMSD.parser