AMBER Archive (2002)

Subject: Re: min output

From: David A. Case (case_at_scripps.edu)
Date: Wed Oct 23 2002 - 18:51:06 CDT

On Wed, Oct 23, 2002, Ioana Cozmuta wrote:
>
> I am running some minimization tests and I was wondering what do NAME and
> NUMBER in the output files stand for, what exactly are they used for?

These are the atom name and atom number for the atom that is associated
with GMAX (the largest element of the gradient vector).

This can help you find the worst bad contact in your structure (if GMAX
is very large), but there are other tools that do a better job of reporting
bad contacts, so I suspect these values are rarely used.

..dac 

-- 

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