[gmx-users] rotatational diffusion

Bala subramanian bala.biophysics at gmail.com
Mon Feb 4 14:34:51 CET 2013

I want to calculate the coefficient of self-diffusion and rotational
diffusion. If i am not mistaken, the self-diffusion coefficient can be
obtained by fitting a straight line to the MSD of molecules with time.

How can i calculate the coefficient of rotational diffusion with gromacs.


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