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

[Chih-Ying Lin]

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