[gmx-users] Re: gmx-users Digest, Vol 28, Issue 42
fileti at iq.usp.br
Mon Aug 14 18:37:38 CEST 2006
Actually I posted my doubt in Vol 28, Issue 38. There I detailed more.
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
An interesting option it could be the analyzis of van Hove function, but I
dont kwow how calculate them.
Eudes Eterno Fileti
Centro de Ciência Naturais e Humanas
Universidade Federal do ABC
Rua Santa Adélia, 166
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