Re: Qustion about calculation of pressure

From: James W. Caldwell <>
Date: Thu 12 Sep 2002 09:43:25 -0700 (PDT)

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


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!

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 Thu Sep 12 2002 - 09:43:25 PDT
Custom Search