伴随自由能模拟：通过减少耗散提高收敛性
Escorted Free Energy Simulations: Improving Convergence by Reducing Dissipation
摘要：
平衡自由能差Δ F的非平衡、“快速切换”估计常常由于耗散而受到收敛性差的困扰。我们提出了一种方法来提高这些估计产生的轨迹减少耗散。引入一个人工流场，耦合系统坐标的外部参数驱动的模拟，我们推导出一个身份的三角洲F在所产生的轨迹。当流场有效地护送系统沿近平衡路径时，自由能估计有效且准确地收敛。我们说明了我们的方法模型系统，并讨论了我们的方法的一般适用性。
英文摘要：
Nonequilibrium, ``fast switching'' estimates of equilibrium free energy differences, Delta F, are often plagued by poor convergence due to dissipation. We propose a method to improve these estimates by generating trajectories with reduced dissipation. Introducing an artificial flow field that couples the system coordinates to the external parameter driving the simulation, we derive an identity for Delta F in terms of the resulting trajectories. When the flow field effectively escorts the system along a near-equilibrium path, the free energy estimate converges efficiently and accurately. We illustrate our method on a model system, and discuss the general applicability of our approach.
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