This meeting will address formulation issues, numerical methods, and the implementation of algorithms for probing molecular models, especially multiscale simulation methods. We will bring together mathematicians and computer scientists with physical scientists, to accelerate the transfer of theoretical methodology mathematical ideas into applications.
Note: it is anticipated that the meeting will be wider than these topics, but many of the invited presentations will be focussed on these issues.
Multiscale formulation of molecular problems, e.g. path sampling algorithms
Adaptive and parallel algorithms
Methods for finding reaction pathways, free energies and rates
Sampling methods based on dynamics and stochastic dynamics
Applications to biomolecules