AMBER Archive (2005)

Subject: Re: Re :AMBER: Holes in water

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Sat Mar 12 2005 - 12:46:24 CST

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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