According to model-free formalism, the internal correlation function of NH vector, CI(t)=S^2+(1-S^2)e^(-t/tau)>=0. I tried to calculate the order parameter from MD calculation. However, I got negative value of the auto-correlation function for some residues. Is the defination of autocorrelation different between NMR and MD? Thanks.
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Received on Fri Apr 30 2010 - 14:00:04 PDT
