I would imagine that nscm=1 would remove that motion every step rather than
the default of every 1000 steps.
On Fri, Feb 17, 2012 at 6:34 PM, Danny Xu <quantum_mania.yahoo.com> wrote:
> Amber11 manual shows that nscm Flag is for the removal of translational
> and rotational center-of-mass (COM) motionat regular intervals (default is
> 1000). So my question is
>
> 1. Is nscm=1 equivalent to the default 1000regular intervals?
> 2. How do change the value of the intervals so that translational and
> rotational motions are removed at every step?
>
> Thanks,
>
> -DX
>
>
>
> ________________________________
> From: Daniel Roe <daniel.r.roe.gmail.com>
> To: Danny Xu <quantum_mania.yahoo.com>; AMBER Mailing List <
> amber.ambermd.org>
> Sent: Friday, February 17, 2012 10:03 AM
> Subject: Re: [AMBER] restraints in igb simulation
>
> Hi,
>
> On Fri, Feb 17, 2012 at 1:21 AM, Danny Xu <quantum_mania.yahoo.com> wrote:
> > 1. restrain the protein to remove its rotation/translation, in another
> word, fix its center of mass
>
> For this you could try setting the 'nscm' flag to 1.
>
> -Dan
>
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--
Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo
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Received on Fri Feb 17 2012 - 16:00:02 PST
