Just type polyana and press Enter: a post-processing application designed with simplicity of use in mind

ABSTRACT

We present a new version of POLYANA, an application that computes radial distribution functions for centres of mass of whole molecules or subunits thereof, based on DL_POLY trajectories. User friendliness and ease of future extensions were fundamental design principles of POLYANA development. Thus, the new version adds, among others, a flexible syntax to define groups of atoms; calculation of radial distribution functions beyond half the simulation cell size; OpenMP parallelism and other features on top of existing functionality. The impatient user can compile and execute it immediately to obtain molecular radial distribution functions; on the other hand, easy to learn directives offer more advanced capabilities. POLYANA is a self-contained Fortran code, built in a modular fashion that makes it easy to add new functions. It is free and open-source and it is distributed under the MIT license.

KEYWORDS:

• Computer simulation of liquid structure
• molecular dynamics simulations
• radial distribution functions
• DL_POLY
• post-processing application

Disclosure statement

No potential conflict of interest was reported by the authors.

Notes

1 So named after one of our older, in-house packages that analysed polymer trajectories, hence the acronym POLYmer ANAlysis; of course, the name could now be reinterpreted as dl_POLY ANAlysis.

2 Or MSDOS-style, for that matter!

3 These terms are ignored by DL_POLY when FIELD is reused in more simulations.