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Adaptive parameterization in molecular dynamics

Tuesday 3rd July 2007 - 11:00 to 11:30
INI Seminar Room 1

I will describe work on formulation and numerical methods for molecular dynamics. Increasingly, in tackling complex models, it is necessary to manipulate the model "on-the-fly" during simulation, examples being quantum-mechanical/molecular mechanical models (QM/MM) and coarse-graining in molecular dynamics. I will discuss a new technique for adaptive parameterization of molecular landscapes.

University of Cambridge Research Councils UK
    Clay Mathematics Institute London Mathematical Society NM Rothschild and Sons