Implementation of a cylindrical distribution function for the analysis of anisotropic molecular dynamics simulations.
Richard J Mandle
PLoS ONE · 2022
doi:10.1371/journal.pone.0279679 (opens in a new tab)
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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.
Abstract licence: CC BY
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