AMBER Archive (2008)

Subject: Re: AMBER: amber minimisation

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Sep 08 2008 - 07:40:44 CDT

I think you can find the info you need in the Amber manual. for
example, on page 29 of the Amber10 manual it describes the drms
variable. hope that helps...

On Mon, Sep 8, 2008 at 8:32 AM, Majeed Shaik <m.shaik_at_manchester.ac.uk> wrote:
> Hello,
>
>
>
> 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.
>
>
>
>
>
> How does AMBER decide if the molecule is optimised.
>
>
>
>
>
> Thank you
>
>
>
> Majeed Shaik 

-- 
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
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Stony Brook University E-mail: carlos.simmerling_at_gmail.com
Stony Brook, NY 11794-5115 Web: http://comp.chem.sunysb.edu
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