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ORAL PRESENTATION
Session: 3 Non-equilibrium thermodynamics and Molecular Dynamics
(scheduled: Monday, 15:40 )
A Generalized Hamiltonian-Based Algorithm for Rigorous Equilibrium Molecular Dynamics Simulation in the NVT, NpT, and μVT Ensembles
J. Santiago, D.J. Keffer, B.J. Edwards, C. Baig
University of Tennessee, Knoxville, TN 37996-2200, USA
We provide a methodical procedure for generating equations of motion for rigorous simulation in three different statistical ensembles, the canonical ensemble (NVT), the isothermal-isobaric ensemble (NpT), and the grand canonical ensemble (μVT) under equilibrium conditions. The procedure begins with a Hamiltonian in terms of laboratory coordinates in a mathematical frame of reference where time and/or mass is dilated. The equations of motion are derived relying on the symplectic relationship between the Hamiltonian and the equations of motion. We define a non-canonical transformation from the laboratory coordinates in the mathematical frame of reference to laboratory coordinates in the physical frame of reference, in much the same way as the original NVT development of Nose and Hoover. However, the new equations are completely general, unlike their predecessors, in that they are valid whether or not an external force field is present. Several illustrations of simulations involving these ensembles will be presented which validate the new algorithms. © IWNET 2006
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and Kleanthi for IWNET 2006