Re: Re :AMBER: Holes in water

From: Bill Ross <>
Date: Sat, 12 Mar 2005 11:15:43 -0800 (PST)

Thanks, Carlos.

In any case, equilibrating with the restraints as opposed to belly
seems like the best thing to try.


> Bill,
> I don't think that this information is correct for Amber8.
> npscal=1 is enforced so the solute should not shrink during belly dynamics.
> Carlos
> Bill Ross wrote:
> >
> >I'm not so familiar with restraints, but if they are cartesian,
> >could they be re-expanding the solute? Since solute is scaled
> >down during belly dynamics when the box shrinks.
> >
> >Bill
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Received on Sat Mar 12 2005 - 19:53:00 PST
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