Metropolis importance sampling for rugged dynamical variables.
A funnel transformation is introduced, which acts recursively from higher towards lower temperatures. It biases the a priori probabilities of a canonical or generalized ensemble Metropolis simulation, so that they zoom in on the global energy minimum, if a funnel exists indeed. A first, crude approximation to the full transformation, called rugged Metropolis one (RM1), is tested for Met-Enkephalin. At 300 K the computational gain is a factor of 2 and, due to its simplicity, RM1 is well suited to replace the conventional Metropolis updating for these kinds of systems.
Berg
Bernd A
BA
Department of Physics, Florida State University, Tallahassee, Florida 32306, USA. berg@csit.fsu.edu
D000465:Algorithms; D003198:Computer Simulation; D008956:Models, Chemical; D017510:Protein Folding; D013696:Temperature