Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials.

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2013-02-28

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Abstract

Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently Plattner et al. [J. Chem. Phys. 135, 134111 (2011)] proposed a method to implement infinite swapping REMD in practice. Here we introduce a natural modification of this method that involves molecular dynamics simulations over a mixture potential. This modification is both simple to implement in practice and provides a better, energy based understanding of how to choose the temperatures in REMD to optimize efficiency. It also has implications for generalizations of REMD in which the swaps involve other parameters than the temperature.

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10.1063/1.4790706

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Lu, Jianfeng, and Eric Vanden-Eijnden (2013). Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials. J Chem Phys, 138(8). p. 084105. 10.1063/1.4790706 Retrieved from https://hdl.handle.net/10161/14093.

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Lu

Jianfeng Lu

James B. Duke Distinguished Professor

Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm development for problems from computational physics, theoretical chemistry, materials science, machine learning, and other related fields.

More specifically, his current research focuses include:
High dimensional PDEs; generative models and sampling methods; control and reinforcement learning; electronic structure and many body problems; quantum molecular dynamics; multiscale modeling and analysis.


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