Improving Temperature Generator in Parallel Tempering Simulation in the NPT Condition

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（Parallel Tempering，PT）模拟是一种用于加速复杂分子体系构象搜索的强大计算工具。该方法通过为多个复本系统分配不同温度并使其并行运行，同时依次执行复本交换操作，以提升温度空间内的构象混合效率。高效的PT模拟要求所有复本的接受率保持一致。在先前基于能量分布的温度生成（Temperature Generation，TG）方案的框架下，我们提出了一种改进的TG协议，可在通用PT模拟中维持该一致的交换概率。