[gmx-users] velocity autocorrelation function.

David van der Spoel spoel at xray.bmc.uu.se
Thu Jun 3 08:28:34 CEST 2010

On 2010-06-03 08.23, #ZHAO LINA# wrote:
> Hi,
> When I looked up the manual about the autocorrelation (Chapter 8.5. Correlation functions). There is a very general (simple) descriptions. I feel I need a bit more deep-relevant references.
> gmx_velacc.c (g_velacc) which computes the velocity autocorrelation function, it's really hard for me to read such a nice codes.
> If I want to know much more about the specific formula of velocity autocorrelation functions which is being used in gromacs and how it's implemented, which way I should go?
> Great appreciation for any advice,
> Best Regards,
> lina
This is described quite well in the textbook by Allen adn Tildesley 
(1987) you will find the reference in the manual.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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