Note: as Edinburgh tends to be crowded in mid-summer, we urge participants to register early to avoid disappointment.

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms

Welcome

This is the website for the 2010 Workshop on Multiscale Molecular Modelling (M^3-2010), to be held June 30--July 3, 2010 at the University of Edinburgh, with funding provided by EPSRC funded Centre for Numerical Algorithms and Intelligent Software (NAIS), the EPSRC Network on Mathematical Challenges of Molecular Dynamics, and the UK's e-Science Institute. 

Scientific Committee

Peter Bolhuis University of Amsterdam
Christoph Dellago University of Vienna
Claude Le Bris ENPC Paris
Ben Leimkuhler University of Edinburgh
Robert Skeel Purdue University
Eric Vanden-Eijnden New York University

Local Organizing Committee

Rosalind Allen
Philip Camp
Ben Leimkuhler
Lev Sarkisov

Overview

Molecular simulation has become an essential tool in chemistry, physics, biology and engineering. Advances in computer hardware and computational methods are enabling direct calculation of mechanical properties of novel materials, dynamics of reaction processes on surfaces and in aqueous solution, and the conformational sampling of crucial parts of biomolecular landscapes. The challenge, as always, is to push up the timescale of simulation and the sizes of systems treated, while not sacrificing essential features of the molecular landscape (modelling of various types of bonds, Pauli repulsion, and electrostatic interactions). Until now, advances in uniprocessor performance have been a strong driver for increases in accessible timescale but various major research projects have also yielded effective and versatile parallel computing methods, for example in treating the long range forces in extended systems. As uniprocessor performance increases tail off, the search is on for new types of methods that can continue to offer speed increases in the setting of distributed hybrid architectures, or the grid. An interesting recent development which is becoming prominent in the molecular simulation literature is the reformulation of molecular modelling in terms of path sampling strategies, whereby multiple trajectories are used to probe complex configurational pathways, often disturbing thermodynamic equilibrium to enhance mobility or to force rare transitions. These multiscale molecular algorithms are well suited to implementation in an event-driven distributed computing setting. Other aspects of high current interest include time-stepping methods, methods for free energy calculation and reaction rates, quantum mechanics and challenges relevant to applications in materials science and biochemistry.