Efficient free energy profile reconstruction using adaptive stochastic perturbation protocols

الأصل · EN

Application of Jarzynski nonequilibrium work relation to free energy calculation is limited by the very slow convergence of the estimate when dissipation is high. We present a novel perturbation protocol able to improve the convergence of Jarzynski estimator when it is applied in the reconstruction of the potential of mean force. The improvement is based on the application of the adaptive external work variation in addition to the one caused by thermal fluctuations.