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 language | English (US) |
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Pages (from-to) | 6056-6079 |
Number of pages | 24 |
Journal | Journal of Physical Chemistry A |
Volume | 123 |
Issue number | 28 |
DOIs | |
State | Published - May 22 2019 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry