Peptide backbone sampling convergence with the adaptive biasing force algorithm.

Complete Boltzmann sampling of reaction coordinates in biomolecular systems continues to be a challenge for unbiased molecular dynamics simulations. A growing number of methods have been developed for applying biases to biomolecular systems to enhance sampling while enabling recovery of the unbiased (Boltzmann) distribution of states. The adaptive biasing force (ABF) algorithm is one such method and works by canceling out the average force along the desired reaction coordinate(s) using an estimate of this force progressively accumulated during the simulation.