Ontology highlight
ABSTRACT:
SUBMITTER: Moradi M
PROVIDER: S-EPMC3688312 | biostudies-literature | 2013 Jun
REPOSITORIES: biostudies-literature
The journal of physical chemistry letters 20130517 11
We present a novel free-energy calculation method that constructively integrates two distinct classes of nonequilibrium sampling techniques, namely, driven (e.g., steered molecular dynamics) and adaptive-bias (e.g., metadynamics) methods. By employing nonequilibrium work relations, we design a biasing protocol with an explicitly time- and history-dependent bias that uses on-the-fly work measurements to gradually flatten the free-energy surface. The asymptotic convergence of the method is discuss ...[more]