Workshop: State-of-the-Art Algorithms for Molecular Dynamics



This is the website for the 2012 Tutorial and Workshop on State-of-the-Art Algorithms for Molecular Dynamics (Tutorial:April 30-May 2, Workshop: May 2-4, University of Edinburgh). The event is sponsored by the UK's Science and Innovation Centre for Numerical Algorithms and Intelligent Software (NAIS), with principal funding provided by the Engineering and Physical Sciences Research Council and the Scottish Funding Council. Organization is provided by the School of Mathematics, the Edinburgh Parallel Computing Centre and the International Centre for the Mathematical Sciences.


Molecular dynamics has been described as a computational microscope, a versatile, high resolution method that can help to guide experiment or explore detailed mechanisms of molecular motion. Applications are wide ranging and include examples like the fracture or indentation of materials, structural rearrangements in crystals, and the transport of ions and small molecules through membranes. The evolution of computer hardware is rapidly changing the subject, with new algorithms needed for graphics processing units and hybrid computing architectures. The challenge is to boost the time and spatial scales accessible in simulation, while maintaining or improving accuracy in essential characteristics of the systems under study. The workshop will explore a range of new types of methods for accelerating molecular dynamics and for expanding its range of application. The tutorial, organized in association with some of the leading code development projects, will address key topics related to the design and application of molecular software on modern computing platforms.