AMBER Archive (2008)

Subject: AMBER: Adjust Force Field parameters

From: Chih-Ying Lin (chihying_at_usc.edu)
Date: Thu May 08 2008 - 18:46:21 CDT

Hi

Honestly, I don't know how to do the quantum chemistry calculations for a compound.
But, from paper search, I can find the bond angle, bond length, dihedral angle, energy for both cis and trans azobenzene.
Could I simply adjust the force field parameters by trials and errors to fit the all structure data and energy data to claim they are indeed cis- azobenzene and trans- azobenzene?

what is the energy optimized geometry ?
My understanding is to run minimisation for azobenzene and then calculate the energy, right?

Thank you
Lin

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