Fatima,
You cannot at this time do this.
We are working on code to do it as we speak. If you know enough fortran
you can go into src/sander/nmr.f and add this yourself
for your particular case. We want to make it more general.
One option is to do a 2-D umbrella scan for the two distances.
Cheers
Adrian
fatima.chami.durham.ac.uk wrote:
> Dear folks
>
> In a steered MD:
> the reaction coordinate is a difference between two distances ..how can i set up
> such a restraint. Jar =1 does not allow more than one restraint
>
> any example of doing this
> best wishes
> Fatima
>
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--
Dr. Adrian E. Roitberg
Associate Professor
Quantum Theory Project
Department of Chemistry
Senior Editor. Journal of Physical Chemistry
American Chemical Society
University of Florida PHONE 352 392-6972
P.O. Box 118435 FAX 352 392-8722
Gainesville, FL 32611-8435 Email adrian.qtp.ufl.edu
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Received on Sun Jun 15 2008 - 06:07:36 PDT