PyLAT: Python LAMMPS Analysis Tools

J Chem Inf Model. 2019 Apr 22;59(4):1301-1305. doi: 10.1021/acs.jcim.9b00066. Epub 2019 Mar 15.

Abstract

Reproducibility and accuracy have become increasingly important issues for the molecular simulation community. The availability of validated open-source postprocessing tools to analyze simulation trajectories and compute properties is key to helping researchers conduct more accurate and reproducible simulations. Here we describe a suite of open-source Python-based postprocessing routines we have developed called PyLAT. PyLAT is compatible with the popular molecular dynamics package LAMMPS and enables users to compute viscosities, self-diffusivities, ionic conductivities, molecule or ion pair lifetimes, dielectric constants, and radial distribution functions using best-practice methods.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Acetonitriles / chemistry
  • Cheminformatics / methods*
  • Molecular Dynamics Simulation
  • Programming Languages*
  • Sodium Chloride / chemistry

Substances

  • Acetonitriles
  • Sodium Chloride
  • acetonitrile