[gmx-users] Diffusion coefficient
dpinis1 at lsu.edu
Sun Mar 20 04:21:19 CET 2005
I have few questions about the diffusion coefficient.I have run a
simulation of a bilayer with mixture of 'A' and 'water' on either side of
the bilayer.Now how to find diffusion coefficient(D) of
1)'A'or'water' in the bilayer.
2)Am I right in saying that g_msd gives the D value of the all 'A'
molecules i.e. an average over bulk water phase and bilayer phase in 3-D.
Any suggestions would be greatly appreciated.
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