AMBER Archive (2008)

Subject: Re: AMBER: SMD RESTRAINTS

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Thu Jun 12 2008 - 11:51:56 CDT

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_at_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_at_qtp.ufl.edu
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