Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aexp_v1_0.tar.gz(562 Kbytes)|
|Manuscript Title: POLYANA - A tool for the calculation of molecular radial distribution functions|
|Authors: Christos Dimitroulis, Theophanes Raptis, Vasilios Raptis|
|Program title: Polyana|
|Catalogue identifier: AEXP_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 197(2015)220|
|Programming language: Fortran.|
|Computer: Any computer that can run a Fortran compiler.|
|Operating system: Tested on CentOS 6.6, Ubuntu 12.04 and Ubuntu 15.04.|
|RAM: Proportional to the size of the simulated system (number of atoms).|
|Keywords: Computer simulation of liquid structure, Molecular Dynamics simulations, Radial distribution functions, DL_POLY1. Introduction.|
|Classification: 4.14, 7.7.|
Nature of problem:
Computation of radial distribution functions of molecular centres of mass in systems subjected to Periodic Boundary Conditions.
Molecules of arbitrary topology are 'unfolded' using a generic algorithm and their centres of mass are computed; then, standard procedures are applied.
The code has been designed with ease of use in mind; in most cases, no user input will be required, except the simulation input/output files. Abbreviations: RDF: Radial Distribution Function PBC: Periodic Boundary Conditions
Of the order of seconds to minutes, depending on platform and simulation size.
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