(373d) Easy Transition Path Sampling in the Microcanonical Ensemble
- Conference: AIChE Annual Meeting
- Year: 2015
- Proceeding: 2015 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Tuesday, November 10, 2015 - 1:40pm-2:00pm
Molecular simulations of chemical reactions, diffusion in solids, protein folding, and nucleation processes require rare events methods. Transition path sampling methods can simulate these processes without disturbing the natural system dynamics.We present a new algorithm for sampling transition paths: permutation shooting. Permutation shooting rigorously preserves the total energy and momentum of the initial trajectory and is simple to implement even for rigid water molecules. Permutation shooting is demonstrated for two systems: (1) vacancy migration in a two-dimensional crystal, and (2) the association of biomolecules in water.