[gmx-users] Diffusion constant

[Mark Abraham]

Hi,

Which aspect isn't clear?

Mark

On Wed, 29 Jun 2016 17:13 pari lotfi <bentolhoda.lotfi at gmail.com> wrote:

> Dear all,
>
> what is the meaning of this statement?
>
> "The diffusion constant is calculated by least squares fitting a straight
> line (D*t + c) through the MSD(t) from -beginfit to -endfit (note that t is
> a time from the reference positions, not simulation time)."
>
> I calculated diffusion constant of the water in a simulation by Gromacs 4.5
> and I write a c++ code for calculation of diffusion constant. Unfortunately
> diffusion constant of c++ code and "g_msd" not equal.
>
> I think the meaning of above statement helps me.
>
> Thanks in advance,
> Pari
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