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PyLAT: Python LAMMPS Analysis Tools
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DOI：10.1021/acs.jcim.9b00066.png)
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Abstract
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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.
Keywords:
MOLECULAR-DYNAMICS SIMULATIONS
PACKAGE
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MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories.png)
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BIOPHYSICAL JOURNALIF3.1
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