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Galea TM, Attard P. Constraint method for deriving nonequilibrium molecular dynamics equations of motion. Phys Rev E Stat Nonlin Soft Matter Phys. 2002;66(4):041207doi: 10.1103/PhysRevE.66.041207.
Galea, T. M., & Attard, P. (2002). Constraint method for deriving nonequilibrium molecular dynamics equations of motion. Physical review. E, Statistical, nonlinear, and soft matter physics, 66(4), 041207. https://doi.org/10.1103/PhysRevE.66.041207
Galea, T M, and Attard, Phil. "Constraint method for deriving nonequilibrium molecular dynamics equations of motion." Physical review. E, Statistical, nonlinear, and soft matter physics vol. 66,4 (2002): 041207. doi: https://doi.org/10.1103/PhysRevE.66.041207
Galea TM, Attard P. Constraint method for deriving nonequilibrium molecular dynamics equations of motion. Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Oct;66(4):041207. doi: 10.1103/PhysRevE.66.041207. Epub 2002 Oct 24. PMID: 12443191.
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Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Oct;66(4):041207. doi: 10.1103/PhysRevE.66.041207. Epub 2002 Oct 24.

Constraint method for deriving nonequilibrium molecular dynamics equations of motion.

Physical review. E, Statistical, nonlinear, and soft matter physics

T M Galea, Phil Attard

Affiliations

  1. Ian Wark Research Institute, University of South Australia, Mawson Lakes, South Australia 5095, Australia.

PMID: 12443191 DOI: 10.1103/PhysRevE.66.041207

Abstract

A procedure for developing non-Hamiltonian equations of motion for constrained systems is given. It is shown that such constraints can be used to mimic common statistical systems, both equilibrium (e.g., constant temperature) and nonequilibrium (e.g., shear flow, heat flow), and the procedure is suited for molecular dynamics computer simulations. The method is demonstrated with isokinetic shear flow, in bulk and slit geometries, which illustrates its flexibility. Results for the shear viscosity are in agreement with previously published results.

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