Optimization of replica exchange temperature ladder under the well-tempered ensemble

• المؤلفون الرئيسيون: Liu, Yang, Li, Weifeng, Mu, Yuguang
• مؤلفون آخرون: School of Biological Sciences
• التنسيق: مقال
• اللغة: English
• منشور في: 2020
• الموضوعات: Science::Biological sciences; PT-WTE; Temperature Sequence Optimization
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/136890

Selection of temperature sequence and bias factor is a critical step for the preparation of Parallel Tempering simulations in a Well-Tempered Ensemble (PT-WTE). We provide a scheme in this study to generate the temperature sequence and the corresponding bias factor optimally. The number of replicas...