[gmx-users] Detail of MSD Calculation Method

behnam ghalami ghalamichoobar at gmail.com
Sun Jul 1 16:28:18 CEST 2018

 Dear Gromacs Users

I would like to compute diffusion coefficient using Homemade code by below
However my obtained results differ from that of gmx msd and there is 5
percent difference of msdanalyzer package which I found it in internet.
Where I can find a comprehensive detail about numerical procedure employed
in Gromacs. Any information you can provide me would be greatly appreciated.



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