wiki/software_usage/cp2k/cp2k-reftraj/ #175
giscus[bot]
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老师您好，可以提供一个完整的分析CP2K跑完一次AIMD所产生的轨迹文件的输入文件吗？我特别希望能够用CP2K程序本身去处理其AIMD的轨迹文件，并计算其中某个原子的MSD。^_^ |
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分析我们都用python package MDAnalysis去分析。 |
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wiki/software_usage/cp2k/cp2k-reftraj/
https://wiki.cheng-group.net/wiki/software_usage/cp2k/cp2k-reftraj/
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