[gmx-users] Rotational correlation time

Yun Shi yunshi09 at gmail.com
Mon Dec 24 20:01:41 CET 2012

Hi everyone,

I read some previous posts about g_rotacf in GROMACS, but I do not
really follow the theory.

In practice, how can one obtain the rotational correlation time,
literally the time it takes for a molecule to rotate one radian on
average, from e.g. a 50 ns of MD trajectory?

Is there something like integrating correlation function vs time
curve? But how can I get this curve in the first place?

Thanks for any suggestion.


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