AMBER Archive (2005)

Subject: Re: Re :AMBER: Holes in water

From: Thomas E. Cheatham, III (cheatham_at_chpc.utah.edu)
Date: Sat Mar 12 2005 - 16:20:32 CST

> I don't think that this information is correct for Amber8.
> npscal=1 is enforced so the solute should not shrink during belly dynamics.

...however, if the restraintmask spans multiple molecules, these will
expand/shrink and could lead to the holes...

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