AMBER Archive (2002)

Subject: Re: removing rotational motion in MD

From: Stéphane Teletchéa (steletch_at_biomedicale.univ-paris5.fr)
Date: Wed Jan 09 2002 - 12:04:30 CST

Le Mercredi 9 Janvier 2002 18:41, Michael G Cooney a écrit :
> Dear Amber users,
>
> I wondered if there is a variable that can be set to remove rotational
> motions in MD simulations over long (>2 ns) times for molecules such as
> DNA oligos that have correlation times in this range. Perhaps I missed
> this in the Amber manuals but would very much appreciate any suggestions
> if there is an easy way to do this.
>
> Thank you for your help.
>
> Sincerely,
>
> Michael G. Cooney
> Postdoctoral Associate
> Dept. of Chemistry
> Georgia State University
> Atlanta, GA 30303

NSCM=x, where x is the number of steps, page 140 of amber6's manual. You need
to use it with NDFMIN=6,

Stef 

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Teletchéa Stéphane - CNRS UMR 8601
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