期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 59, 期 4, 页码 1301-1305出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.9b00066
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资金
- U.S. Department of Energy, Office of Basic Energy Sciences, Joint Center for Energy Storage Research [DE-AC02- 06CH11357]
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.
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