1215 Computational Strategies and Algorithms for Improving Molecular Simulations

Nikos Lagaros, National Technical University of Athens
Stavros Chatzieleftheriou, National Technical University of Athens
Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules with major impact in chemical physics, material science and biomolecules modelling. One central limitation of the method is to obtain the appropriate length of simulation time, relevant to the scales of the natural processes being studied. This Mini-Symposium is aimed at presenting recent state-of-the-art work on algorithms, codes implementing parallelism and acceleration strategies, new software packages, code scalability with emphasis on the computational and algorithmic methodologies.
Some Indicative topics are:
- New algorithms for molecular dynamics and energy minimization
- New parallelization methods
- Code scalability
- New methods and algorithms for various levels of MD computations like non-bonded interactions calculations, long range electrostatics etc
- Force fields
- Simulations relevant to Chemical engineering and/or Material Science
- Biomolecules modelling
It is believed that the Mini-Symposium will enable the exchange of experience and develop ideas for further research in this important scientific field.