Department of Chemistry, Sejong University, 209, Neungdong-ro, Gwangjin-gu, Seoul 05006, South Korea.
Department of Chemistry and Institute of Functional Materials, Pusan National University, Busandaehak-ro 63beon-gil, Geumjeong-gu, Busan 46241, South Korea.
J Chem Theory Comput. 2020 Mar 10;16(3):1827-1833. doi: 10.1021/acs.jctc.9b00984. Epub 2020 Feb 19.
Parallel tempering (PT) simulations provide a powerful computational tool to accelerate conformational searches of complex molecular systems. In this method, multiple replica systems assigned to different temperatures run in parallel and undergo tandem replica exchange events to enhance conformational mixing in temperature space. Efficient PT simulations require a uniform acceptance ratio across all the replicas. In the context of a previous energy distribution-based temperature generation (TG) scheme, we propose an improved TG protocol to maintain such a uniform exchange probability in general PT simulations.
并行回火（PT）模拟为加速复杂分子系统的构象搜索提供了一种强大的计算工具。在这种方法中，分配给不同温度的多个副本系统并行运行，并进行串联副本交换事件，以增强温度空间中的构象混合。有效的 PT 模拟需要在所有副本之间保持均匀的接受率。在以前基于能量分布的温度生成（TG）方案的背景下，我们提出了一种改进的 TG 协议，以在一般的 PT 模拟中保持这种均匀的交换概率。
