[gmx-users] Diffusion Coeffecient

McMullen, Roger L RMcMullen at ispcorp.com
Mon Mar 21 20:05:02 CET 2005

Hello everyone.

I would like to calculate the diffusion constant for a system of
phospholipids.  I have separate trajectory files for each 10 ns of the
simulation providing a total simulation time of 50 ns.  I would like to
calculate the diffusion coefficient from the starting time to the end of the
simulation, but do not want concatenate the trajectories as they are already
extremely large.  Does anyone have any suggestions on how I can do this
properly without concatenation of the trajectories?

Roger McMullen

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