CodeEntropy/CITATION.cff at main · CCPBioSim/CodeEntropy · GitHub

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# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
title: CodeEntropy
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Arghya
    family-names: Chakravorty
    email: arghyac@umich.edu
    orcid: 'https://orcid.org/0000-0002-4467-1135'
    affiliation: 'Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States'
  - given-names: Donald
    family-names: Chung-HK
    email: donald.chung@stfc.ac.uk
    affiliation: 'Scientific Computing Department, STFC Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom'
  - given-names: Sarah
    family-names: Fegan
    email: sarah.fegan@stfc.ac.uk
    affiliation: 'Scientific Computing Department, STFC Daresbury Laboratory, Warrington WA4 4AD, United Kingdom'
    orcid: 'https://orcid.org/0009-0007-1030-228X'
  - given-names: James
    family-names: Gebbie-Rayet
    email: james.gebbie@stfc.ac.uk
    affiliation: 'Scientific Computing Department, STFC Daresbury Laboratory, Warrington WA4 4AD, United Kingdom'
    orcid: 'https://orcid.org/0000-0001-8271-3431'
  - given-names: Sarah
    family-names: Harris
    email: sarah.harris@sheffield.ac.uk
    affiliation: 'School of Mathematical and Physical Sciences, University of Sheffield, United Kingdom'
    orcid: 'https://orcid.org/0000-0002-2812-1651'
  - given-names: Richard
    family-names: Henchman
    email: rhen7213@uni.sydney.edu.au
    affiliation: 'School of Public Health, University of Sydney, Australia'
    orcid: 'https://orcid.org/0000-0002-0461-6625'
  - given-names: Jonathan
    family-names: Higham
    email: j.higham4@lancaster.ac.uk
    affiliation: 'Department of Mathematics and Statistics, Faculty of Science and Technology, Lancaster University, Lancaster LA1 4YF, United Kingdom'
    orcid: 'https://orcid.org/0000-0002-9779-9968'
  - given-names: Jas
    family-names: Kalayan
    email: jas.kalayan@stfc.ac.uk
    affiliation: 'Scientific Computing Department, STFC Daresbury Laboratory, Warrington WA4 4AD, United Kingdom'
    orcid: 'https://orcid.org/0000-0002-6833-1864'
  - given-names: Ioana
    family-names: Papa
    email: iapapa1@sheffield.ac.uk
    affiliation: 'School of Mathematical and Physical Sciences, University of Sheffield, United Kingdom'
    orcid: 'https://orcid.org/0009-0000-2287-4081'
  - given-names: Harry
    family-names: Swift
    email: harry.swift@stfc.ac.uk
    affiliation: 'Scientific Computing Department, STFC Daresbury Laboratory, Warrington WA4 4AD, United Kingdom'
    orcid: 'https://orcid.org/0009-0007-3323-753X'
repository-code: 'https://github.com/CCPBioSim/CodeEntropy'
url: 'https://ccpbiosim.github.io/CodeEntropy/'
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.
keywords:
  - entropy
  - configurational entropy
  - molecular dynamics
  - MD simulations
  - multiscale cell correlation
  - statistical mechanics
  - biomolecular simulations
  - protein flexibility
license: MIT
version: 2.7.0
date-released: '2026-10-20'