Improving Temperature Generator in Parallel Tempering Simulation in the NPT Condition
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https://figshare.com/articles/dataset/Improving_Temperature_Generator_in_Parallel_Tempering_Simulation_in_the_NPT_Condition/11873964
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资源简介：
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.
创建时间：
2020-02-10
