/md-tools

Methods to assist the analysis of the fluid from the MD-Simulation repo

Primary LanguagePythonMIT LicenseMIT

md-tools

Meant to be used in combination with the md-sim in order to assist in the analysis and visualisation of the MD fluid and its statistical properties.

It provides methods that allow for visualisation of quantities such as the Radial Distribution Function (RDF), Mean Square Displacement (MSD), Velocity Autocorrelation Function (VAF) and many more.

Getting Started

Dependencies

The package requires python >= 3.6 and the following packages:

  • numpy
  • scipy
  • matplotlib
  • pickle

Install

To install the md module simply run on the parent directory:

python setup.py install

To edit, debug or develop install the package by:

pip3 install -e .