Re: CCL:N-H Correlation function in CHARMM
- From: Philippe Youkharibache <youkha' at
- 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
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 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