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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.
PACS: 31.20.Ja.
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.

Solution method:
Molecules of arbitrary topology are 'unfolded' using a generic algorithm and their centres of mass are computed; then, standard procedures are applied.

Additional comments:
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.
RDF: Radial Distribution Function
PBC: Periodic Boundary Conditions

Running time:
Of the order of seconds to minutes, depending on platform and simulation size.