[gmx-users] Diffusion coefficient of metal complex

Meena Singh meenadcat at gmail.com
Wed Jul 23 13:21:43 CEST 2014

Dear GROMACS users,

I'm working on the diffusivity of metal ion with its ligand in organic

I want to calculate the diffusion coefficient of metal-ligand complex as a
group, but when I run g_msd command the option are there for only
individual molecules diffusivity calculation.

Can I calculate the diffusion coefficient of specific complex from the box
which contains metal ions and ligand molecules.

Does anyone have a suggestion to help me with this problem?

*Meena Singh*
*Ph. D. Research Scholar*

*Chem Engg Dept,*

*Institute of Chemical Technology, Mumbai *

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