.png){kind=icon}
返回
PyLAT: Python LAMMPS Analysis Tools
.png){kind=icon}
PRE
AI
DOI：10.1021/acs.jcim.9b00066.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
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.
Keyword:
MOLECULAR-DYNAMICS SIMULATIONS
PACKAGE
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
5.3
论文数:
9.1K
被引数:
4.0W
机构
引用论文
MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics TrajectoriesMDTraj: 用于分析分子动力学轨迹的现代开放库.png)
BIOPHYSICAL JOURNAL
OAAI
BIOPHYSICAL JOURNALIF3.1
OAAI分享收藏分享收藏分享收藏TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories特拉维斯-蒙特卡洛和分子动力学轨迹的免费分析仪和可视化工具
PREAI
分享收藏Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate室温离子液体中是否存在稳定的离子对？1-正丁基-3-甲基咪唑六氟磷酸盐的分子动力学模拟
PREAI
分享收藏
查看更多内容