CodeEntropy

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Authors

Arghya Chakravorty · University of Michigan

Donald Chung-HK · Office of Advanced Scientific Computing Research

Sarah Fegan · Office of Advanced Scientific Computing Research

James Gebbie-Rayet · Office of Advanced Scientific Computing Research

Sarah Harris · University of Sheffield

Richard H. Henchman · The University of Sydney

Jonathan Higham

Abstract

CodeEntropy is a Python package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation (MCC) method. It enables multiscale analysis of atomic fluctuations to quantify molecular flexibility and disorder.

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Publication Details

Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.19236813

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CodeEntropy

Authors

Abstract

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Publication Details