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: [email protected]
    orcid: 'https://orcid.org/0000-0002-4467-1135'
    affiliation: University of Michigan
  - given-names: Donald
    family-names: Chung-HK
    email: [email protected]
    affiliation: 'STFC, Scientific Computing'
  - given-names: Sarah
    family-names: Fegan
    email: [email protected]
    affiliation: 'STFC, Scientific Computing'
    orcid: 'https://orcid.org/0009-0007-1030-228X'
  - given-names: James
    family-names: Gebbie-Rayet
    email: [email protected]
    affiliation: 'STFC, Scientific Computing'
    orcid: 'https://orcid.org/0000-0001-8271-3431'
  - given-names: Sarah
    family-names: Harris
    email: [email protected]
    affiliation: University of Sheffield
    orcid: 'https://orcid.org/0000-0002-2812-1651'
  - given-names: Richard
    family-names: Henchman
    email: [email protected]
    affiliation: University of Sydney
    orcid: 'https://orcid.org/0000-0002-0461-6625'
  - given-names: Jonathan
    family-names: Higham
    email: [email protected]
    affiliation: Lancaster University
    orcid: 'https://orcid.org/0000-0002-9779-9968'
  - given-names: Jas
    family-names: Kalayan
    email: [email protected]
    affiliation: 'STFC, Scientific Computing'
    orcid: 'https://orcid.org/0000-0002-6833-1864'
  - given-names: Ioana
    family-names: Papa
    email: [email protected]
    affiliation: University of Sheffield
    orcid: 'https://orcid.org/0009-0000-2287-4081'
  - given-names: Harry
    family-names: Swift
    email: [email protected]
    affiliation: 'STFC, Scientific Computing'
    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: 2.1.1
date-released: '2026-04-01'