Holonomic

Algorithm

Control (management)

Scheme (mathematics)

Statistics

Dynamics (music)

Computer science

Acoustics

Classical mechanics

Filter (signal processing)

Statistical physics

Thermodynamics

Physics

Mathematics

Sampling (signal processing)

Thermal

Thermostat

Molecular dynamics

Holonomic constraints

Mathematical analysis

Computational chemistry

Artificial intelligence

Monte Carlo method

Chemistry

Control theory (sociology)

Computer vision

Canonical ensemble

The Journal of Physical Chemistry A

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.

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