Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics

Zhijun Zhang, Xinzijian Liu, Kangyu Yan, Mark Tuckerman, Jian Liu

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)6056-6079
Number of pages24
JournalJournal of Physical Chemistry A
Volume123
Issue number28
DOIs
StatePublished - May 22 2019

Fingerprint

Thermostats
thermostats
Molecular dynamics
molecular dynamics
Sampling
sampling
Demonstrations
Thermodynamic properties
thermodynamic properties
configurations
Hot Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics. / Zhang, Zhijun; Liu, Xinzijian; Yan, Kangyu; Tuckerman, Mark; Liu, Jian.

In: Journal of Physical Chemistry A, Vol. 123, No. 28, 22.05.2019, p. 6056-6079.

Research output: Contribution to journalArticle

@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 Mark Tuckerman and Jian Liu",
year = "2019",
month = "5",
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",

}

TY - JOUR

T1 - Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics

AU - Zhang, Zhijun

AU - Liu, Xinzijian

AU - Yan, Kangyu

AU - Tuckerman, Mark

AU - Liu, Jian

PY - 2019/5/22

Y1 - 2019/5/22

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85069877071&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85069877071&partnerID=8YFLogxK

U2 - 10.1021/acs.jpca.9b02771

DO - 10.1021/acs.jpca.9b02771

M3 - Article

VL - 123

SP - 6056

EP - 6079

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 28

ER -