AMBER Archive (2008)

Subject: Re: AMBER: Harmonic restraint between two atoms

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Fri Sep 26 2008 - 13:42:55 CDT

look under nmr restraints, nmropt=1 in the manual

greddy1_at_umd.edu wrote:
> Hello All,
> Is it possible to apply a harmonic restraint between two atoms in the simulation.
> The manual says using ntr I can apply harmonic restraints to atoms in space. But I
> want to apply an internal harmonic restraint between two atoms.
> Thanks
> Greddy
>
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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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