[gmx-users] g_rotacf

David van der Spoel spoel at xray.bmc.uu.se
Thu Jan 4 20:10:58 CET 2007

Rama Gullapalli wrote:
> Dear All
> I have what might be a simple question. For g_rotacf, what is the 
> equation used in the calculation of the rotational correlation function? 
> is there any basic reference one could give me for the same?
> Also, for the rotational correlation function, is the decay something as 
> simple as the autocorrelation of the angle wrt time?
> Thanks for your time
> Regards
> Rama

It is described in one of my papers:

David van der Spoel, Paul J. van Maaren and Herman J.C. Berendsen: A 
systematic study of water models for molecular simulation: Derivation of 
water models optimized for use with a reaction field. J Chem Phys 108 
pp. 10220-10230 (1998)

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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