4th EGEE User Forum/OGF 25 and OGF Europe's 2nd International Event

Session

Computational Chemistry

4 Mar 2009, 14:00

Le Ciminiere, Catania, Sicily, Italy

Description

The increasing number of chemical computations applied to study properties of molecules, sets computational chemistry as a third EGEE Grid consumer, just after High Energy Physics and Life Science. Our applications cover a wide area ranging from quantum dynamics computations for small molecular systems through ab initio simulations up to molecular dynamics studies of huge molecular systems of biological and industrial importance.

The EGEE User Forum is a unique event as grid users and developers can meet together. The dedicated oral talks along with accompanying posters detail not only development and adoption of high levels tools and services easing execution of numerical experiments in chemistry and their planning, but also scientific results obtained with help of grid computing. Therefore the User Forum is a perfect opportunity to get an overview about current research activities among chemical community on EGEE Grid.

73. Grid computing applications in modeling and simulations of molecular nanomagnets and classical charged particles

Prof. Grzegorz Kamieniarz (Faculty of Physics, A. Mickiewicz University, Poznan, Poland and European Institute of Molecular Magnetism, Florence, Italy), Mr Michal Antkowiak (Faculty of Physics, A. Mickiewicz University, Poznan, Poland and European Institute of Molecular Magnetism, Florence, Italy)

04/03/2009, 14:00

Scientific results obtained using grid technology

Oral

Physical properties of classical and quantum systems can be obtained using computer simulations, which is of importance in checking the suitability of the theoretical model and prediction of experimental results. We discuss the use of quantum transfer matrix (QTM) and exact diagonalization (ED) techniques for simulations of quantum systems and the use of the genetic-algorithm (GA) based...

96. Grid implemented quantum versus semiclassical evaluation of thermal rate coefficients

Prof. Antonio Lagana (Department of Chemistry, Universtiy of Perugia, Italy)

04/03/2009, 14:25

Scientific results obtained using grid technology

Oral

The implementation on the grid of the programs MCTDH and SCIVR evaluating thermal rate coefficients using quantum and semiclassical approaches, respectively, can exploit concurrency at several levels. To this end the use of different models of distributions and of different types of coordinates can differently enhance the performances of the two approaches

130. Practical Experience from porting the Wien2k Application to EGEE

Dr Maximilian Berger (University of Innsbruck)

04/03/2009, 14:50

Experiences from application porting and deployment

Oral

Wien2k is a package for electronic structure calculation of crystals, used in computational chemistry. We have successfully ported this application to the EGEE infrastructure. In this talk we'll give an overview of this work, the lessons learned, and the outcome of the port.