Choosing weights for simulated tempering.
Simulated tempering is a method to enhance simulations of complex systems by periodically raising and lowering the temperature. Despite its advantages, simulated tempering has been overshadowed by its parallel counterpart, replica exchange (also known as parallel tempering), due to the difficulty of weight determination in simulated tempering. Here we propose a simple and fast method to obtain near-optimal weights for simulated tempering, and demonstrate its effectiveness in a molecular dynamics simulation of Ala(10) polypeptide in explicit solvent. We believe simulated tempering now deserves another look.
Park
Sanghyun
S
Department of Chemistry, Stanford University, Stanford, California 94305, USA.
Pande
Vijay S
VS