CITATION.cff
cff-version: 1.2.0
abstract: "Uncertainty analysis and model comparison for atomistic molecular dynamics."
authors:
- affiliation: "Centre for Computational Chemistry, School of Chemistry, University of Bristol and European Spallation Source ERIC"
family-names: McCluskey
given-names: "Andrew R."
orcid: "https://orcid.org/0000-0003-3381-5911"
- affiliation: "School of Chemistry, University of Birmingham"
family-names: Squires
given-names: "Alex G."
orcid: "https://orcid.org/0000-0001-6967-3690"
- affiliation: "Centre for Computational Chemistry, School of Chemistry, University of Bristol"
family-names: Dunn
given-names: "Josh"
orcid: "https://orcid.org/0000-0003-2659-0806"
- affiliation: "Department of Chemistry, University of Bath and The Faraday Institution"
family-names: Coles
given-names: "Samuel W."
orcid: "https://orcid.org/0000-0001-9722-5676"
- affiliation: "Department of Chemistry, University of Bath and The Faraday Institution"
family-names: Morgan
given-names: "Benjamin J."
orcid: "https://orcid.org/0000-0002-3056-8233"
date-released: 2024-02-12
license: MIT
message: "If you use this software, please cite it using these metadata."
repository-code: "https://github.com/bjmorgan/kinisi"
title: "kinisi: Bayesian analysis of mass transport from molecular dynamics simulations"
version: "1.0.0"
preferred-citation:
type: article
title: "Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation"
authors:
- affiliation: "European Spallation Source ERIC"
family-names: McCluskey
given-names: "Andrew R."
orcid: "https://orcid.org/0000-0003-3381-5911"
- affiliation: "Department of Chemistry, University of Bath"
family-names: Coles
given-names: "Samuel W."
orcid: "https://orcid.org/0000-0001-9722-5676"
- affiliation: "Department of Chemistry, University of Bath"
family-names: Morgan
given-names: "Benjamin J."
orcid: "https://orcid.org/0000-0002-3056-8233"
identifiers:
- type: other
value: "arXiv:/2305.18244"