Thanks for the information. I read the Bruschweiler paper for the IRED method and think it is OK to not use IRED approach. The question still remains.
Quoting Carlos Simmerling <carlos.simmerling.gmail.com>:
> this is a useful article for such calculations
> http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2426661/
>
>
> On Fri, Apr 30, 2010 at 4:43 PM, <luzhenw1.msu.edu> wrote:
>
>> 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 - 15:00:03 PDT
