Adaptive Umbrella Sampling: Self-consistent Determination of the
Non-Boltzmann Bias
Abstract:
A self-consistent procedure is described for the
determination of the non-Boltzmann bias for the Umbrella Sampling
technique of Valleau, Patey and Torrie. The new procedure offers
more reliable results with less human interference. The problem
of matching several differently normalized probability
distributions on overlapping domains has been treated in detail.
The algorithm has been tested on the calculation of the solvent
contribution to the free energy difference between the
C7 and
aR
conformation of the alanine dipeptide, treated earlier with the
conventional umbrella sampling technique.