AMBER Archive (2004)

Subject: Re: AMBER: question on NMR restrain

From: David A. Case (
Date: Mon Oct 18 2004 - 20:30:30 CDT

On Tue, Oct 19, 2004, ???? wrote:
> Is there a way to setup NMR restrains between 3 groups of atoms simutanously?
> I mean the restrains on the center of mass of the 3 groups.

What kinds of restraints do you want, specifically? Generally, and "angle"
restraint would involve three atoms (or groups of atoms) at the same time,
but it is not clear if this is what you are looking for or not.

Most anything you can do with a single atom can be done with respect to the
com of a group of atoms, by using the "igr" variables in the restraint


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