@article{ecdf5104c8ac4b0db7bf6ce692302c1b,
title = "Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics",
abstract = "We have recently proposed a new unified theoretical scheme (the {"}middle{"} scheme) for thermostat algorithms for efficient and accurate configurational sampling of the canonical ensemble. In this paper, we extend the {"}middle{"} scheme to molecular dynamics algorithms for configurational sampling in systems subject to constraints. Holonomic constraints and isokinetic constraints are used for demonstration. Numerical examples indicate that the {"}middle{"} scheme presents a promising approach to calculate configuration-dependent thermodynamic properties and their thermal fluctuations.",
author = "Zhijun Zhang and Xinzijian Liu and Kangyu Yan and Tuckerman, {Mark E.} and Jian Liu",
note = "Funding Information: This work was supported by the Ministry of Science and Technology of China (MOST) Grant no. 2016YFC0202803 and no. 2017YFA0204901, by the National Natural Science Foundation of China (NSFC) Grant no. 21373018 and no. 21573007, by the Recruitment Program of Global Experts, by Specialized Research Fund for the Doctoral Program of Higher Education no. 20130001110009, and by the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) under Grant no. U1501501. M.E.T. acknowledges funding from the US National Science Foundation grant no. CHE-1565980. We acknowledge the Beijing and Tianjin supercomputer centers and the High-performance Computing Platform of Peking University for providing computational resources. Funding Information: This work was supported by the Ministry of Science and Technology of China (MOST) Grant no. 2016YFC0202803 and no. 2017YFA0204901, by the National Natural Science Foundation of China (NSFC) Grant no. 21373018 and no. 21573007, by the Recruitment Program of Global Experts, by Specialized Research Fund for the Doctoral Program of Higher Education no. 20130001110009, and by the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) under Grant no. U1501501. M.E.T. acknowledges funding from the US National Science Foundation grant no. CHE-1565980. We acknowledge the Beijing and Tianjin supercomputer centers and the High-performance Computing Platform of Peking University for providing computational resources. Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",
year = "2019",
month = may,
day = "22",
doi = "10.1021/acs.jpca.9b02771",
language = "English (US)",
volume = "123",
pages = "6056--6079",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "28",
}