二聚体代谢物
Dimer Metadynamics
摘要：
采样复杂的势能是当代计算科学最紧迫的挑战之一。最近的努力，使用量子效应和离散化费曼的路径积分，以克服大的障碍，我们提出了一个副本交换方法的启发。在每一个复制品中，同一系统的两个副本通过非弹性弹簧相互作用，其势能强度减半。弹簧的强度在不同的复制品中是不同的，以便弥合无限强弹簧（对应于玻尔兹曼复制品）和不太紧的弹簧之间的差距。我们使用Metadaptics增强弹簧长度波动。我们在简单但具有挑战性的问题上测试该方法。
英文摘要：
Sampling complex potential energies is one of the most pressing challenges of contemporary computational science. Inspired by recent efforts that use quantum effects and discretized Feynman's path integrals to overcome large barriers we propose a replica exchange method. In each replica two copies of the same system with halved potential strengths interact via inelastic springs. The strength of the spring is varied in the different replicas so as to bridge the gap between the infinitely strong spring, that corresponds to the Boltzmann replica and the less tight ones. We enhance the spring length fluctuations using Metadynamics. We test the method on simple yet challenging problems.
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