Nava Marco, Palazzesi Ferruccio, Perego Claudio, Parrinello Michele
Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Switzerland.
J Chem Theory Comput. 2017 Feb 14;13(2):425-430. doi: 10.1021/acs.jctc.6b00691. Epub 2017 Jan 10.
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 that we expect to be effective at least for systems of up to 150 atoms roughly. 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.
对复杂势能进行采样是当代计算科学中最紧迫的挑战之一。受近期利用量子效应和离散化费曼路径积分来克服大障碍的研究工作启发，我们提出了一种复制交换方法，预计该方法至少对大约150个原子以内的系统有效。在每个复制体中，具有减半势能强度的同一系统的两个副本通过非弹性弹簧相互作用。弹簧的强度在不同的复制体中变化，以弥合对应于玻尔兹曼复制体的无限强弹簧与较松弹簧之间的差距。我们使用元动力学增强弹簧长度波动。我们在简单但具有挑战性的问题上测试了该方法。
