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

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

Research output: Contribution to journalArticlepeer-review

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics'. Together they form a unique fingerprint.

Cite this