AMBER Archive (2001)

Subject: NPSCAL parameter

From: Nikolai Smolin (smolin_at_steak.chemie.uni-dortmund.de)
Date: Mon Oct 08 2001 - 06:20:24 CDT

Dear AMBER users!

    I want to know for what case
exist two possibility for pressure scaling.

    1) atom based pressure scaling (NPSCAL = 0)
    2) molecule based pressure scaling (NPSCAL = 1)

I don't know when I must used NPSCAL=0
and when I must used NPSCAL=1.

please explain me!!!

Thanks a lot in advance!! 

--
Nikolai Smolin

Physikalische Chemie I
Universität Dortmund
Otto-Hahn-Str. 6
44221 Dortmund
Germany

Fax:     +49 / 231 / 755 3901
E-mail:  smolin_at_steak.chemie.uni-dortmund.de