What you want to do, a dynamic updating of the QM atoms is not
implemented yet.
The difficulty with such scheme is energy conservation and force
conservation when translocating an atom from the MM into the QM region
and vice versa.
This is a difficult problem. However, there soluitons, see for instance
Heyden, Lin and Truhlar (J. Phys. Chem. B 2007, 111, 2231-2241).
Therefore, if such a dynamic partitioning is essential for your
research, you could implement their ideas into gromacs.
Gerrit
Message: 1
Date: Mon, 12 Nov 2007 15:10:08 -0500
From: "Tandia, Adama" <[EMAIL PROTECTED]>
Subject: [gmx-users] QMMM for element with "unknown" forcefield
To: gmx-users@gromacs.org
Message-ID:
<[EMAIL PROTECTED]>
Content-Type: text/plain; charset=US-ASCII
Dear GMX users,
I'm not very familiar with the QMMM implementation in Gromacs, but I
have two questions.
1- I would like to run a MD simulation for glass materials that
contain B and Sb based oxides. Both elements are known to be multivalent
in the compositions that I'm interested. Is it possible to setup a QMMM
that assigns a sphere where QMMM is performed with a fixed radius around
Sb and B, and have the spheres to move with the assigned atoms during
the simulation? This would be a sort of Learn-On-The-Fly method.
2- Has anyone successfully compiled Gromacs 3.3.2 with QMMM set
to work with Gaussian or CPMD? If yes, can I request the details of the
compilation procedure?
Best wishes,
Adama
==========================================
Adama Tandia
Modeling & Simulation
Corning INC
USA
Tel: 607 248 1036
Fax: 607 974 3405
www.corning.com
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