Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling.

ABSTRACT: In adaptive-bias enhanced sampling methods, a bias potential is added to the system to drive transitions between metastable states. The bias potential is a function of a few collective variables and is gradually modified according to the underlying free energy surface. We show that when the collective variables are suboptimal, there is an exploration-convergence tradeoff, and one must choose between a quickly converging bias that will lead to fewer transitions or a slower to converge bias that can explore the phase space more efficiently but might require a much longer time to produce an accurate free energy estimate. The recently proposed on-the-fly probability enhanced sampling (OPES) method focuses on fast convergence, but there are cases where fast exploration is preferred instead. For

SUBMITTER: Invernizzi M 

PROVIDER: S-EPMC9202311 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature