各态历经过程中的对流复制交换
Convective Replica-Exchange in Ergodic Regimes
摘要：
在最近的一篇文章中（J。2013，34，132-140），对流复制-交换（对流-RE）已经被提出作为标准偶-奇过渡方案的替代方案。对各种复杂系统的计算表明，对流RE可能会增加温度空间中的副本往返的数量相对于标准的交换方案，导致更有效的能源盆地的采样。此外，它已被证明，该方法可以防止通过温度状态的空间中的副本的扩散行走中的瓶颈的形成。利用一个理想的温度RE模型和一个经典的谐振子RE方案，我们研究了对流RE在遍历性不被破坏和接受概率收敛的情况下的性能。在这个动态的制度，对流和标准RE之间的往返比是在最大的~1.5，一个值比在非遍历模拟中观察到的小得多。对于大的接受概率，标准RE优于对流RE。我们的观察表明，对流RE可以安全地用于遍历或非遍历制度，然而，对流RE是有利的，只有当瓶颈发生在副本的状态空间扩散，或当接受概率是全球低。我们还表明，解耦的状态空间动态的棒副本从剩余的副本的动态提高了效率的对流RE在低接受概率制度。
英文摘要：
In a recent article (J. Comput. Chem. 2013, 34, 132-140), convective Replica-Exchange (convective-RE) has been presented as an alternative to the standard even-odd transition scheme. Computations on systems of various complexity have shown that convective-RE may increase the number of replica round-trips in temperature space with respect to the standard exchange scheme, leading to a more effective sampling of energy basins. Moreover, it has been shown that the method may prevent the formation of bottlenecks in the diffusive walk of replicas through the space of temperature states. By using an ideal temperature-RE model and a classical harmonic-oscillator RE scheme, we study the performances of convective-RE when ergodicity is not broken and convergence of acceptance probabilities is attained. In this dynamic regime, the round-trip ratio between convective and standard-RE is at maximum ~1.5, a value much smaller than that observed in non-ergodic simulations. For large acceptance probabilities, the standard-RE outperforms convective-RE. Our observations suggest that convective-RE can safely be used in either ergodic or non ergodic regimes; however, convective-RE is advantageous only when bottlenecks occur in the state-space diffusion of replicas, or when acceptance probabilities are globally low. We also show that decoupling of the state-space dynamics of the stick replica from the dynamics of the remaining replicas improves the efficiency of convective-RE at low acceptance probability regimes.
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