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generalized serial tempering
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Integrated tempering sampling notes #2

Open ljmartin opened 4 years ago

ljmartin commented 4 years ago

See review at: https://doi.org/10.1063/1.5109531 Enhanced sampling in molecular dynamics

original paper: An integrate-over-temperature approach for enhanced sampling J. Chem. Phys. 128, 064105 (2008); https://doi.org/10.1063/1.2825614

Parrinello's take: Combining Metadynamics and Integrated Tempering Sampling Yi Isaac Yang,†,‡,⊥ Haiyang Niu,†,‡,⊥ and Michele Parrinello*,†,‡,§

second paper: Comparison between integrated and parallel tempering methods in enhanced sampling simulations

third paper: From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events Lijiang Yang,†,‡ Cheng-Wen Liu,† Qiang Shao,§ Jun Zhang,†,‡ and Yi Qin Gao*,†,‡

Infinite switching limit: Integrated Tempering Enhanced Sampling Method as the Infinite Switching Limit of Simulated Tempering Zhiyi You,1 Liying Li,2 Jianfeng Lu,3, ∗ and Hao Ge4, †

slides on theory: http://www.cfm.brown.edu/dpd-workshop/pdf/7Zhongyuan_Lu.pdf

Alternative way to determine weights '$n_k$', also has clearer notation: Peng Zhaoa , Li Jiang Yangb , Yi Qin Gaob,∗ , Zhong-Yuan Lua,∗∗ https://arxiv.org/pdf/1303.3359.pdf