Re: CCL:N-H Correlation function in CHARMM

From: Philippe Youkharibache <youkha' at \`inpharmatics.com>
Organization: InPharmatics Corp.
Subject: Re: CCL:N-H Correlation function in CHARMM
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.
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   Philippe Youkharibache, Ph.D.
   InPharmatics Corp.                    e-mail: youkha' at \`inpharmatics.com
   11440 W. Bernardo Court, Suite 300    tel:    (619) 530 8550
   San Diego, CA 92127                   fax:    (619) 530 8555
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