TY - JOUR
T1 - A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal-isobaric ensemble
AU - Tuckerman, Mark E.
AU - Alejandre, José
AU - López-Rendón, Roberto
AU - Jochim, Andrea L.
AU - Martyna, Glenn J.
PY - 2006/5/12
Y1 - 2006/5/12
N2 - The constant-pressure, constant-temperature (NPT) molecular dynamics approach is re-examined from the viewpoint of deriving a new measure-preserving reversible geometric integrator for the equations of motion. The underlying concepts of non-Hamiltonian phase-space analysis, measure-preserving integrators and the symplectic property for Hamiltonian systems are briefly reviewed. In addition, current measure-preserving schemes for the constant-volume, constant-temperature ensemble are also reviewed. A new geometric integrator for the NPT method is presented, is shown to preserve the correct phase-space volume element and is demonstrated to perform well in realistic examples. Finally, a multiple time-step version of the integrator is presented for treating systems with motion on several time scales.
AB - The constant-pressure, constant-temperature (NPT) molecular dynamics approach is re-examined from the viewpoint of deriving a new measure-preserving reversible geometric integrator for the equations of motion. The underlying concepts of non-Hamiltonian phase-space analysis, measure-preserving integrators and the symplectic property for Hamiltonian systems are briefly reviewed. In addition, current measure-preserving schemes for the constant-volume, constant-temperature ensemble are also reviewed. A new geometric integrator for the NPT method is presented, is shown to preserve the correct phase-space volume element and is demonstrated to perform well in realistic examples. Finally, a multiple time-step version of the integrator is presented for treating systems with motion on several time scales.
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U2 - 10.1088/0305-4470/39/19/S18
DO - 10.1088/0305-4470/39/19/S18
M3 - Article
AN - SCOPUS:33646236900
VL - 39
SP - 5629
EP - 5651
JO - Journal of Physics A: Mathematical and Theoretical
JF - Journal of Physics A: Mathematical and Theoretical
SN - 1751-8113
IS - 19
ER -