[gmx-users] mutual coefficient
gmx3 at hotmail.com
Tue Jan 31 11:18:23 CET 2006
>From: "ARGYRIOS KARATRANTOS" <axk47 at psu.edu>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] mutual coefficient
>Date: Mon, 30 Jan 2006 16:10:48 -0500 (EST)
>the equation for the mutual diffusion coefficient for two particles 1, 2 is
>taken from the book of "Polymer solutions" of Teraoka
I guess g_dist and then g_analyze -msd
would do what you want for two particles.
That is, if the particles do not move apart more than half a box length,
but after that you would anyhow have trouble interpreting mutual diffusion.
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