g_msd gives the mean square displacement, from there you can find the D.<br><br><div><span class="gmail_quote">On 1/29/06, <b class="gmail_sendername">ARGYRIOS KARATRANTOS</b> <<a href="mailto:axk47@psu.edu">axk47@psu.edu
</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">is there any way in Gromacs to calculate the mutual diffusion coefficient for
<br>the motion of two particles?<br><br>the mutual diffusion coefficient is defined as the limit as t goes to infinity<br> Dm=lim({[r1(t)-r2(0)]^2}/6t)<br>Argyris Karatrantos<br>_______________________________________________
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Old Dominion University, "VIRGINIA".<br>