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 the results.
An interesting option it could be the analyzis of van Hove function, but I dont kwow how calculate them.
Bests
eef
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.
Bests
eef
______________________________________
Eudes Eterno Fileti
Centro de Ciência Naturais e Humanas
Universidade Federal do ABC
Rua Santa Adélia, 166
CEP 09210-170
skype: eefileti
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