Adaptive parameterization in molecular dynamics
Seminar Room 1, Newton Institute
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.