Qustion about calculation of pressure

From: Nikolai Smolin <smolin_at_steak.chemie.uni-dortmund.de>
Date: Thu 12 Sep 2002 12:01:44 +0200

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!

-- 
Dipl.-Phys. Nikolai Smolin
Physikalische Chemie I
Universitaet Dortmund
Otto-Hahn-Str. 6
44221 Dortmund
Germany
Tel:     +49 / 231 / 755 3929
Fax:     +49 / 231 / 755 3901
E-mail:  smolin_at_steak.chemie.uni-dortmund.de
www: http://steak.chemie.uni-dortmund.de/~smolin/

Received on Thu Sep 12 2002 - 03:01:44 PDT