怎么说那？你理解的扩散系数我认为是有点点问题的。尽管看公式的话是这个意思，但是这毕竟是一个统计过程，所以，应该是多次统计后去平均值吧！你在计算是要考虑模拟系统的大小吧？也就说统计的时间不应该足够的大。因为这个均方位移必须是有界的。具体的，你可以参考《The Art of Molecular Dynamics Simulation》的第五章。有详细的讨论。至于扩散系数会达到一个稳定值。若你的数据简单拟合的话。应该5-45之间的就行，建议你好好读读这本书的第五章。
在计算MSD的时候出现，楼主有没有出现过不能分析 显示Mean square displacement analysis failed.
No time information is available for trajectories created by Annealed or Quenched dynamics.的情况。楼主知道怎么分析吗 谢谢
Yes, I use matlab, C/C++, and CUDA (for graphics processing units) in my research.
Sorry, I know nothing about "桥氧，非桥氧与自由氧". Molecular dynamics simulation
is a very broad subject, and I am only working on mechanical and thermal properties of
materials.
Thanks very much for the references. I think I have to update my knowledge about diffusion. It seems that the physics discussed in these references is quite different from that in simple liquids discussed in textbooks.
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chuntao118
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