From owner-chemistry@ccl.net Thu Oct 22 12:43:01 2015
From: "Emanuele Rossini erossini%%zedat.fu-berlin.de" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian ONIOM problem
Message-Id: <-51825-151022120911-19230-zBwu9uFTZ/6Mv1OkQ6Z9qw!^!server.ccl.net>
X-Original-From: "Emanuele  Rossini" <erossini[*]zedat.fu-berlin.de>
Date: Thu, 22 Oct 2015 12:09:10 -0400


Sent to CCL by: "Emanuele  Rossini" [erossini^zedat.fu-berlin.de]
Dear all,
I would like to ask you a general question about ONIOM calculations in 
Gaussian. I would like to perform a two layers QM/MM energy minimization 
(DFT/Amber). Is it possible to freeze the atomic coordinates of the model 
system exclusively during the low level steps (i.e. the classically treated 
atoms that are also considered by the QM part)? In case it is possible, how 
should the input be set?

Best regards,
Emanuele Rossini
erossini_+_zedat.fu-berlin.de
Macromolecular Modelling Group,
Freie Universitt Berlin, Fabeckstr. 36a, D-14195, Germany, Berlin-Dahlem