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