AMBER Archive (2003)

Subject: Re: AMBER: constant pressure in GB

From: David Case (case_at_scripps.edu)
Date: Thu Oct 02 2003 - 06:53:32 CDT

On Wed, Oct 01, 2003, aini_at_UMDNJ.EDU wrote:
>
> Is it possible to have constant pressure (e.g. 1 atm) in GB simulation?

There is no concept of external pressure in these implicit solvent models...
The "water" is assumed to be at 1 atm pressure. The pressure printed as
"zero" means "no pressure" not "zero pressure".

...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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