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

[Eudes Fileti]

Dear David
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


______________________________________
                                      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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