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

Published: 1 December 2015| Version 1 | DOI: 10.17632/xfjbrg4mrc.1
Christos Dimitroulis, Theophanes Raptis, Vasilios Raptis


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



Surface Science, Condensed Matter Physics, Computational Physics, Computational Method