37th IUPAC Congress-QM/MM Education Course
37th IUPAC CONGRESS
Educational Course:
Combined Quantum Mechanics-Molecular Mechanics Techniques:
New Opportunities in Molecular Modelling of Large Chemical Systems.
Tuesday, August 17, 1999, 01:30 - 06:00 pm
Registration details:
http://www.gdch.de/tagung/1999/iupac_hv/index.htm
These days QM/MM hybrid methods enjoy high popularity (1) because they combine
the accuracy of quantum chemical ab initio techniques for a significant part of
the system with a time-saving molecular mechanics description of the total
system which may comprise thousands of atoms. The basic methodology is
described and the pros and cons of different implementations are discussed. The
term "molecular mechanics" is used in its broadest sense. It includes
also
interatomic potential functions which do not have the form of a molecular force
field, e.g. shell model potentials for solids. Applications range from large
molecules and molecules in solution over supramolecular structures and
biochemical problems to surface and material science problems. Computer
demonstrations and hands-on exercises (13 workstations are available) are an
important part of the session.
Molecular modellers/computational chemists from chemical and pharmaceutical
companies and from academia will be enabled to decide for which of their
modelling problems they can benefit from the
use of combined QM/MM techniques and which of the existing QM/MM
implementations are suitable. They will learn what is needed in terms of force
field and QM methods to solve a problem successfully and which software is
available. In the hands-on part they have the opportunity to use our own QMPOT
code (2).
(1) W. Thiel, Nachrichten Chem. Techn. Labor. 46, Nr. 2 (1998) 198; Chimia 52
(1998) 288.
(2) M. Sierka, J. Sauer, QMPOT. A manual will be available on our webpage from
March 15, 1999 (www.chemie.hu-berlin.de/ag_sauer.html).
Marek Sierka
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Mailing Marek Sierka Tel. +(49)30-20192 303
Address: Humboldt-Universitaet FAX +(49)30-20192 302
Institut fuer Chemie
Arbeitsgruppe Quantenchemie
Sitz: Jaegerstrasse 10/11
D-10117 Berlin, Germany
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E-mail mas -x- at -x- qc.ag-berlin.mpg.de
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