AMBER Archive (2002)

Subject: Re: Constant pressure equilibration in a system with a solvent cap

From: James W. Caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Fri Sep 27 2002 - 08:54:46 CDT

Nope, you can only use constant pressure in a periodic system.

jim

On Thu, 26 Sep 2002 dianah_at_unm.edu wrote:

>Hi,
>
>we used the solvate cap command to solvate a sphere of 30 Angstroms of
>water around the region of interest of our large DNA-protein system. Is
>it possible to run a constant pressure equilibration run with a
>solvated cap? That is, will the radius(volume) of the solvated cap
>adjust to achieve a constant pressure, or is the radius of the solvated
>cap fixed?
> 

-- 

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James W. Caldwell                         (voice) 415-476-8603
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