AMBER Archive (2002)

Subject: Re: Qustion about calculation of pressure

From: James W. Caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Thu Sep 12 2002 - 11:43:25 CDT

If you have frozen atoms then any calculation of "pressure"
is not really meaningful.

jim
  

On Thu, 12 Sep 2002, Nikolai Smolin wrote:

>Dear AMBERs,
>
>I used AMBER6. I have question: if I have MD simulation with
>frozen atoms how calculated pressure? Only for moving atoms
>or for whole systems?
>
>Thanks in advance!
>
> 

-- 

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