[gmx-users] velocity autocorrelation function.

#ZHAO LINA# ZHAO0139 at e.ntu.edu.sg
Thu Jun 3 09:06:10 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.

Thanks, I am reading this ebook now. Just wonder there are some latest ones. 

Best Regards,

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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