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Seminar

Adaptive parameterization in molecular dynamics

Leimkuhler, B (Edinburgh)
Tuesday 03 July 2007, 11:00-11:30

Seminar Room 1, Newton Institute

Abstract

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.

Presentation

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Audio

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