Subject: Re: CCL:N-H Correlation function in CHARMM

From: Philippe Youkharibache <[email-masked]>
Date: Tue, 25 Nov 1997 00:45:58 -0800

Troy Wymore wrote:
> 
> I would like to construct a correlation function for N-H vectors in my
> peptide from trajectory files using CHARMM version 24b2.  People have done
> this to make the connection between the motion of the peptide and NMR
> relaxation.  I know CHARMM has the NMR analysis facility which I have used
> successfully; my problem is using CORREL to construct the correlation
> function.
> 

Troy,

You could use the autocorrelation function (spectra) in DeCipher ...
with the new version 970 that can read CHARMM trajectories.  This is
probably the best news from the Biosym-MSI merger.  I have been told
that there is documentation on www.msi.com/doc, but I have not checked,
and that the software has been shipped to all licensed msi customers.

Philippe.

=======================================================================
  Philippe Youkharibache, Ph.D.
  InPharmatics Corp.                    e-mail: [email-masked]
  11440 W. Bernardo Court, Suite 300    tel:    (619) 530 8550
  San Diego, CA 92127                   fax:    (619) 530 8555         
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