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Molecular Dynamics on Parallel Computers

8 - 10 February 1999, Forschungszentrum Jülich

Scope | Organization | Programme | Posters | Proceedings

Scope of the Workshop

Molecular dynamics simulation is a well-established technique for modeling complex many-particle systems in diverse areas of physics and chemistry . The computational requirements of simulations of large systems, especially when taking into account long-range interactions, are enormous. They make the use of high-performance parallel computers indispensable and have led to the development of a broad range of advanced algorithms for these machines. There is, however, still a long way to go in order to simulate realistic systems over time scales of typical physical, chemical, and biological processes. Therefore, this workshop brings together researchers from different areas of science, who develop and apply the methodology of molecular dynamics, in order to discuss recent advances and to exchange experiences and ideas. Besides the presentation of the physical background and results of the manifold simulations, special emphasis is put on the discussion of the relevant algorithms and their adaptation to massively parallel computers.

The following areas are covered:

  • Algorithms
  • Astrophysics
  • Biochemistry
  • Granular Materials
  • Lattice Gauge Theory
  • Liquids
  • Polymers
  • Solid State Physics

This is the first conference organized by the John von Neumann Institute for Computing (NIC) which was recently founded by Research Centre Jülich and the German Electron Synchrotron (DESY). Similar to its predecessor, the Höchstleistungsrechenzentrum (HLRZ), NIC aims to promote high-performance scientific computing by improving the methods, tools and applications in its own Research Groups and by giving the research community access to state-of-the-art high-performance computers provided by NIC through its Central Institute for Applied Mathematics in Jülich and the Center for Parallel Computing, DESY Zeuthen. Molecular dynamics simulation is a typical example of the interdisciplinary research that has been carried out in the framework of HLRZ and is the subject of projects within NIC as well. A large portion of the research presented at the workshop originates from the NIC Research Groups and from projects which have used the supercomputing facilities provided by NIC.


The workshop is organized by the John von Neumann Institute for Computing (NIC) with support by the Conference Service of the Research Centre Jülich. The program was compiled by

  • Norbert Attig
  • Rüdiger Esser
  • Peter Grassberger
  • Johannes Grotendorst
  • Manfred Kremer
  • Marius Lewerenz
  • Klaus Schilling

The organizing team includes Elke Bielitza, Rüdiger Esser, Helga Frank, Bernd Krahl-Urban, Manfred Kremer, Monika Marx, Renate Mengels.


Monday, 8 February 1999
R. Wagner, Board of Directors, Research Centre Jülich
F. Hoßfeld, NIC, Jülich
Chair: P. Grassberger, NIC, Jülich
10:15Bridging the gap from microscopic to semi-macroscopic modeling of polymers
K. Kremer, MPI für Polymerforschung, Mainz
11:15Coffee break
11:45Monte Carlo simulations of complex fluids
B. Smit, University of Amsterdam
12:45Lunch break
Chair: M. Lewerenz, ZAM, Forschungszentrum Jülich
14:15Molecular dynamics simulation of complex liquids: foundations, limitations, perspectives
A. Geiger, D. Paschek, R. Schmelter, Universität Dortmund
15:15Towards a fluid dynamics of dilute polymer solutions
W. Zimmermann, Universität Saarbrücken
16:15 Coffee break
Lattice Gauge Theory
Chair: K. Schilling, NIC, Jülich
16:45Molecular dynamics in quantum field theory
Th. Lippert, NIC, Jülich
17:45Multi-bosonic algorithms for dynamical fermion simulations
I. Montvay, DESY, Hamburg
18:45Poster Session and Reception
20:30Bustransfer to Aachen


Tuesday, 9 February 1999
Solid State Physics
Chair: H. Müller-Krumbhaar, IFF, Forschungszentrum Jülich
9:15Ageing and slow dynamics in model glasses
U. Müssel, H. Rieger, NIC, Jülich
10:15Parallel object oriented MD simulation program for metallic glasses and undercooled liquids
B. Böddeker, Universität Göttingen
11:15Coffee break
11:45IMD - a molecular dynamics program and applications
J. Roth, Universität Stuttgart
12:45Lunch break
Chair: P. Biermann, MPI für Radioastronomie, Bonn
14:15N-body calculations of cluster growth in protoplanetary disks
S. Kempf, MPI für Kernphysik, Heidelberg, S. Pfalzner, Th. Henning, Universität Jena
15:15Towards the one million body problem on the computer - no news since the 3-body problem?
R. Spurzem, Astronomisches Rechen-Institut, Heidelberg
16:15 Coffee break
Chair: A. Baumgärtner, MOD, Forschungszentrum Jülich
16:45EGO - an efficient molecular dynamics program and protein dynamics applications
H. Grubmüller, MPI für biophysikalische Chemie, Göttingen
17:45Algorithms for the simulation of biological membranes
U. Essmann, H. Schwichtenberg, G. Winter, GMD, St. Augustin
18:45Bustransfer to Aachen


Wednesday, 10 February 1999
Chair: F. Hoßfeld, NIC, Jülich
9:15Cray T3E and parallel molecular dynamics algorithms
N. Attig, G. Sutmann, ZAM, Forschungszentrum Jülich
10:15Fast numerical methods for molecular dynamics simulations
M. Griebel, Universität Bonn
11:15Coffee break
11:45A new approach to conformational dynamics based on hybrid Monte Carlo
Ch. Schütte, ZIB, Berlin
12:45Lunch break
Granular Materials
Chair: D. Stauffer, Universität zu Köln
14:15Simulations of granular materials
H. Herrmann, Universität Stuttgart
15:15MD-simulation and theory of electrically charged granular matter
D. Wolf, Universität Duisburg
16:15 End of the Workshop
Bustransfer to Aachen, Düren and Düsseldorf Airport


Scientists were kindly invited to submit posters on MD research and development in the subject areas of the conference. The abstracts are included in the proceedings..


"Molecular Dynamics on Parallel Computers"
Workshop at Forschungszentrum Jülich, 8 - 10 February 1999
edited by Rüdiger Esser, Peter Grassberger, Johannes Grotendorst, Marius Lewerenz
World Scientific, February 2000, ISBN 981-02-4232-8