Mandle, RJ orcid.org/0000-0001-9816-9661 (2022) Implementation of a cylindrical distribution function for the analysis of anisotropic molecular dynamics simulations. PLoS One, 17 (12). e0279679. ISSN 1932-6203
Abstract
The cylindrical distribution function (CDF) is a convenient anisotropic analogue of the radial distribution function, the difference being the use of cylindrical shells for binning. As such, CDF analysis can be a powerful tool for the analysis of positional correlations within anisotropic systems, such as liquid crystals. Here we describe a lightweight Python tool, cylindr, for the calculation of cylindrical distribution function, which is compatible with the output of a number of popular MD engines. We demonstrate the use of cylindr in computing the CDF of a number of exemplar materials: classical and ferroelectric nematics; lamellar and columnar liquid crystals.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 Richard J. Mandle. This is an open access article distributed under the terms of the Creative Commons Attribution License (CC-BY 4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds) > Soft Matter Physics (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 18 Jan 2023 13:17 |
Last Modified: | 25 Jun 2023 23:13 |
Status: | Published |
Publisher: | Public Library of Science (PLoS) |
Identification Number: | 10.1371/journal.pone.0279679 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:195268 |