AMBER Archive (2008)

Subject: AMBER: Force Field parameters : A new chemical compound

From: Chih-Ying Lin (chihying_at_usc.edu)
Date: Thu Jul 03 2008 - 12:52:17 CDT

Hi
Honestly, I don't know how to do the quantum chemistry calculation.
I have the one azobenzene derivative force field parameters(from QM/MM paper) in hand.
This azobenzene derivative is quite similar with the azotab compound, which I need.

For the rest parts of the azotab compound I try to used the default force field parameters, which come from either Amber
or Gromacs package.

Will it be reasonable to determine the force field parameters of the new compound like I mentioned above?

Azotab will put into water; however, the force field parameters of the azobenzene derivative are coming from the QM/MM
calculation in gas phase. So, will it be wrong afterall?

Thanks a lot
Lin

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu