[AMBER] nmr order parameter and autocorrelation

From: <luzhenw1.msu.edu>
Date: Fri, 30 Apr 2010 16:43:00 -0400

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
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