dlputils

Calculate properties from molecular dynamics trajectories

Overview

dlputils is a collection of small utilities that will calculate various properties from molecular dynamics trajectories, as well as allow for some manipulation of those trajectories. The tools are primarily geared towards users of the molecular dynamics code DL_POLY, however there are methods to convert simple XYZ-style trajectories into the DL_POLY format, allowing other codes to make use of dlputils also.

The codes are all written in Fortran90, and encompass utilities to convert, read and write DL_POLY files, and calculate quantities such as radial distribution functions, spatial density functions etc.). All codes are provided as-is and with the best intention, and there is no guarantee made as to their accuracy or correctness. However, they should provide a solid basis for your own codes, if nothing else.