Driven Metadynamics: Reconstructing Equilibrium Free Energies from Driven Adaptive-Bias Simulations

摘要: 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 metadynamics) methods. By employing work relations, we design biasing protocol with an explicitly time- history-dependent bias uses on-the-fly measurements to gradually flatten the surface. The asymptotic convergence is discussed, several relations are derived for reconstruction error estimation. Isomerization reaction atomistic polyproline peptide model used numerically illustrate superior efficiency faster compared its components in isolation.