api

This module provides API functions for the mean square displacement (MSD) analysis.

Summary

Functions:

msd

Calculates the mean square displacement (MSD) using a given input file.

Reference

msd( input_file: str, md_format: MDEngineFormat | str = MDEngineFormat.PQ, )[source]

Calculates the mean square displacement (MSD) using a given input file.

This is just a wrapper function combining the underlying classes and functions.

For more information on the input file keys please visit msd_input_file_reader. For more information on the exact calculation of the MSD please visit MSD.

Parameters:

input_file (str) – The input file. For more information on the input file keys please visit msd_input_file_reader.
md_format (MDEngineFormat | str, optional) – the format of the input trajectory. Default is “PQ”. For more information on the supported formats please visit MDEngineFormat.