AMBER Archive (2009)

Subject: Re: [AMBER] Distance restraints between groups of atoms

From: David A. Case (
Date: Wed Jun 03 2009 - 07:27:04 CDT

On Wed, Jun 03, 2009, Germain Vallverdu wrote:
> I would like to add a restraint on a distance between, one atom and a
> group of atoms. I know how to put any restraint on one ore more
> distances angles dihedral ect but I do not understand the syntax for
> group of atoms. The manual says that I have to put a negative values of
> iat1. But what next ? How do I distinguish the two groups or one groups
> and an atom ?

There are some sample input files in Section 6.11.2 of the Users' Manual that
illustrate how groups of atoms are defined. Look for restraints with negative
entries for iat.


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