AMBER Archive (2009)
Subject: Re: [AMBER] optimization step length
From: Ashish Runthala (ashish.runthala_at_gmail.com)
Date: Mon Aug 03 2009 - 09:26:28 CDT
See there are the two basic parameters.
DX0:Initial Step Length
DXM: Maximum step length allowed later in the simulation.
But along with them, take care of drms...keep it as low as possible
You sometime may need to use scee, scnb and nsnb. Study them also.
They work when you are considering a big protein and your
electrostatic and non bonded interactions are going very high.
On Mon, Aug 3, 2009 at 4:10 PM, <ondrej.prenosil_at_marge.uochb.cas.cz> wrote:
> Dear Amber users and developers,
> I would like to decrease the step of optimization, but I have found no
> keywords in Amber manual. Is it possible to adjust this parameter?
> I have found only DX0, but it is only for the initial step.
> Thank you very much.
> AMBER mailing list
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