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Lindemann Index软件的计算结果:
记录一下检索到一篇分子动力学模拟数据后处理的软件 Lindemann Index 。
感谢程序的原作者!
附件下载:
https://github.com/N720720/lindemann
主要功能:
Lindemann is a Python package to calculate the Lindemann index of a LAMMPS trajectory, as well as the progression of the Lindemann index per frame or per atom and frame of temperature ramps for phase transition analysis.
Figure 1 附件下载
Figure 2 安装过程
Figure 3 使用命令
操作选项:
Options:
-t: Calculates the Lindemann-Index for the Trajectory file(s) [default: False]
-f: Calculates the Lindemann-Index for each frame. [default: False]
-a: Calculates the Lindemann-Index for each atom for each frame. [default: False]
-p: Returns a plot Lindemann-Index vs. Frame. [default: False]
-l: Saves the individual Lindemann-Index of each Atom in a lammpstrj, so it can be viewed in Ovito. [default: False]
-v, --version: Prints the version of the lindemann package.
-ti, -timeit: Uses timeit module to show running time [default: False]
-m, -mem_use: Calculates the memory use. Run it before you use any of the cli functionality despite the -t flag [default: False]
--help: Show this message and exit.
Figure 4 演示效果
Figure 5 计算结果
Figure 6 操作过程
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