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

Hello Andrew,
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
say 0.00000001.
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.

Regards
Ashish

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.
> Regards
> Andrew
>
> _______________________________________________
> AMBER mailing list
> AMBER_at_ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
> 

-- 
Ashish Runthala,
Faculty Division III,
Lecturer, Biological Sciences,
Birla Institute of Technology and Science,
Pilani, Rajasthan- 333031
INDIA

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber