Exploring conformational spaces is still a challenging task for simulations of complex systems. One way to enhance such a task is weighted sampling, e.g., by assigning high weights to regions that are rarely sampled. It is, however, difficult to estimate adequate weights beforehand, and therefore adaptive methods are desired. Here we present a method for adaptive weighted sampling based on Bayesian inference. Within the framework of Bayesian inference, we develop an update scheme in which the information from previous data is stored in a prior distribution which is then updated to a posterior distribution according to new data. The method proposed here is particularly well suited for distributed computing, in which one must deal with rapid influxes of large amounts of data.

• Received 2 September 2006

DOI:https://doi.org/10.1103/PhysRevE.74.066703