An Isaac Newton Institute Workshop

Effective Computational Methods for Highly Oscillatory Problems: The Interplay between Mathematical Theory and Applications

Adaptive Parameterization in Molecular Dynamics

Author: Ben Leimkuhler (Edinburgh University)

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.