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

From: James W. Caldwell <>
Date: Fri 27 Sep 2002 06:54:46 -0700 (PDT)

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


On Thu, 26 Sep 2002 wrote:

>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?

James W. Caldwell                         (voice) 415-476-8603
Department of Pharmaceutical Chemistry    (fax)   415-502-1411  
Mail Stop 0446                            (email)
513 Parnassus Avenue                      
University of California                  
San Francisco, CA 94143-0446               
Received on Fri Sep 27 2002 - 06:54:46 PDT
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