POLYANA—A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories

Name: POLYANA—A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories
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This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the well-known DL_POLY package, but it can be easily extended to handle other formats. It is also very ea... Title of program: Polyana Catalogue Id: AEXP_v1_0 Nature of problem Computation of radial distribution functions of molecular centres of mass in systems subjected to Periodic Boundary Conditions. Versions of this program held in the CPC repository in Mendeley Data AEXP_v1_0; Polyana; 10.1016/j.cpc.2015.08.011

本程序源自贝尔法斯特女王大学所持有的 CPC 程序库（1969-2018）。摘要：本文提出了一种基于分子模拟方法（分子动力学、蒙特卡罗模拟）生成的轨迹计算分子质心径向分布函数的应用。在设计本应用时，我们着重考虑了易用性和易于进一步开发的特性。在当前版本中，该程序能够读取由知名 DL_POLY 软件包生成的轨迹，并且能够轻易扩展以处理其他格式。此外，该程序亦极为... 程序名称：Polyana 目录编号：AEXP_v1_0 问题性质：在周期性边界条件下，计算分子质心径向分布函数。本程序在 Mendeley 数据库中 CPC 存储库的版本：AEXP_v1_0; Polyana; 10.1016/j.cpc.2015.08.011

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