Subject: Order Parameters from a Molecular Dynamics Simulation

From: "Jeffrey L. Nauss" <[email-masked]>
Date: Mon, 15 Jul 1996 16:17:09 -0400

>From under the heading of "before we reinvent the wheel:"

We want to calculate NMR order paramters for C(alpha)-H spin pairs from
a molecular dynamics simulation.  For these simulation, we will be
using Discover 2.97.  Is anyone willing to share a BCL script, FORTRAN
program, or a C/C++ program to perform the analysis and calculation?

At the moment we are considering using the methods found in the journal
articles:  Palmer and Case, JACS 114, 9059 (1992) and Friedrichs et al.
JACS 117, 10855 (1995).

Any suggestions and/or comments will be apprecitated.

-- 
						Jeff Nauss

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*  UU    UU             Jeffrey L. Nauss, PhD                         *
*  UU    UU             Director, Molecular Modeling Services         *
*  UU    UU             Department of Chemistry                       *
*  UU    UU CCCCCCC     University of Cincinnati                      *
*   UU  UU CCCCCCCC     Cincinnati, OH 45221-0172                     *
*    UUUU CC                                                          *
*         CC            Telephone: 513-556-0148    Fax: 513-556-9239  *
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*          CCCCCCCC     e-mail: [email-masked]                  *
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