[gmx-users] Force Field: A new chemical compound

Chih-Ying Lin chihying2008 at gmail.com
Thu Jul 3 19:51:08 CEST 2008

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

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

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