AMBER Archive (2008)

Subject: Re: AMBER: amber minimisation

From: David A. Case (
Date: Mon Sep 08 2008 - 07:59:26 CDT

On Mon, Sep 08, 2008, Majeed Shaik wrote:
> I am wondering if anyone could give some details about the
> minimisation process in AMBER.
> For example in Gaussian03 for the minimisation four criteria are
> looked , which involve average and maximum forces as well as maximum
> and average displacements.

Amber primarily uses the root-mean-square of the elements of the
gradient vector, controlled by drms.


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