[gmx-users] mutual diffusion coefficient

Viswanadham Sridhara muta.mestri at gmail.com
Sun Jan 29 16:29:15 CET 2006

g_msd gives the mean square displacement, from there you can find the D.

On 1/29/06, ARGYRIOS KARATRANTOS <axk47 at psu.edu> wrote:
> is there any way in Gromacs to calculate the mutual diffusion coefficient
> for
> the motion of two particles?
> the mutual diffusion coefficient is defined as the limit as t goes to
> infinity
> Dm=lim({[r1(t)-r2(0)]^2}/6t)
> Argyris Karatrantos
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Viswanadham Sridhara,
Graduate Research Assistant,
Old Dominion University, "VIRGINIA".
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