利用自适应随机扰动协议重建自由能分布
Efficient free energy profile reconstruction using adaptive stochastic perturbation protocols
摘要：
Jarzynski非平衡功关系在自由能计算中的应用受到了限制，因为当耗散很高时，估计的收敛速度很慢。提出了一种新的扰动方案，能够改善Jarzynski估计的收敛性时，它被应用于重建的平均力的潜力。这种改进是基于自适应外功变化的应用，除了由热波动引起的。
英文摘要：
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.
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