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molecular_dynamics's Introduction

molecular_dynamics

version 0.1

A set of python classes and functions to postprocess molecular dynamics simulation data. The intentions of the software are to:

  • Read in xyz data
  • Output basic statistics from the simulation output
  • Calculate connectivities
  • Calculate configurational entropies

This software is not yet suitable for public consumption. If you're interested in the project, or have any questions, please open a new issue or drop me an email at bob.myhill(at)bristol.ac.uk.

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