[gmx-users] Detail of MSD Calculation Method

[Mark Abraham]

Hi,

Unfortunately there is only the gmx help output, and the source code of the
tool itself.

Mark

On Sun, Jul 1, 2018, 16:28 behnam ghalami <ghalamichoobar at gmail.com> wrote:

>  Dear Gromacs Users
>
> I would like to compute diffusion coefficient using Homemade code by below
> equation;
> 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.
>
> Regards
>
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