[gmx-users] Re: gmx-users Digest, Vol 28, Issue 42

[David van der Spoel]

Eudes Fileti wrote:
> Dear David
> Actually I posted my doubt in Vol 28, Issue 38. There I detailed more. 

sorry, I don't memorize it all...

> Anyway, my system is 1 C60 molecule in 1000 ethanol molecules. As said, 
> I need of structures that do not remember the previous one, i.e. that 
> are structural and statistically not correlated.
> For this, up to now, I have attemped to use the autocorrelation function 
> of the energy and the block averaging process, but I am still uncertain 
> about the results.
> An interesting option it could be the analyzis of van Hove function, but 
> I dont kwow how calculate them.
> 

You probably want to know a characteristic interaction time between the 
C60 and ethanol. Since this will be dominated by Van der Waals 
interactions you can try to compute the autocorrelation time of C60 - 
Ethanol-Carbon contacts (using the CVS version of g_hbond) and then
use something on that order of time.

-- 
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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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