AMBER Archive (2002)

Subject: Qustion about calculation of pressure

From: Nikolai Smolin (smolin_at_steak.chemie.uni-dortmund.de)
Date: Thu Sep 12 2002 - 05:01:44 CDT

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/