Subject: ONIOM calculation

From: "Daniele Bellocchi" <bellocks~at~iris.chimfarm.unipg.it>
Date: Tue, 22 Jul 2003 09:55:55 +0200

Dear All,
i performed a two layers ONIOM calculation (AM1:amber) on a complex
enzyme-substrate. The problem that i have is that AMBER requires all the
parameters for the ligand, even though the ligand belongs to the QM
shell.
 Is there any ways to circonvent this problem?
Thanks in advance.

Daniele Bellocchi, PhD Student
Molecular Modeling Section
Istituto di Chimica e Tecnologia del Farmaco
University of Perugia
Italy
bellocks~at~chimfarm.unipg.it