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Baig, Chunggi
Theoretical and Computational study of Polymers & Nanomaterials Lab
Research Interests
  • Multiscale simulation, Polymer rheology, Nonequilibrium molecular dynamics/monte carlo

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A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric-isothermal ensemble

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Title
A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric-isothermal ensemble
Author
Keffer, D. J.Baig, ChunggiAdhangale, P.Edwards, B. J.
Keywords
Hamiltonian; Isobaric-isothermal ensemble; Molecular dynamics; NpT
Issue Date
2006-04
Publisher
TAYLOR & FRANCIS LTD
Citation
MOLECULAR SIMULATION, v.32, no.5, pp.345 - 356
Abstract
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nose barostat, which generates trajectories that rigorously satisfy the statistical mechanical isobaric-isothermal (NpT) ensemble. This generalized algorithm, unlike Nose's original NpT algorithm, maintains rigor in the presence of (i) a non-zero system momentum and (ii) non-negligible external forces. The generalized algorithm reduces to the conventional Nose NpT algorithm when neither condition is satisfied. The key element of the generalized algorithm is that the thermostat and barostat are applied only to those degrees of freedom that contribute to the temperature and pressure, which excludes, e.g. the total system momentum. We show that the generalized algorithm satisfies the two criteria for rigor (Hamiltonian and non-Hamiltonian) that exist in the literature. Finally, we provide some numerical examples demonstrating the success of the generalized algorithm.
URI
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DOI
10.1080/08927020600684345
ISSN
0892-7022
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ECHE_Journal Papers
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