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.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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