Symplectic algorithm for constant-pressure molecular dynamics using a Nosé–Poincaré thermostat

  title={Symplectic algorithm for constant-pressure molecular dynamics using a Nos{\'e}–Poincar{\'e} thermostat},
  author={Jess B. Sturgeon and Brian B. Laird},
  journal={Journal of Chemical Physics},
We present a new algorithm for isothermal–isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nose–Poincare thermostat, recently developed by Bond, Leimkuhler, and Laird [J. Comp. Phys. 151, 114 (1999)]. This Nose–Poincare–Andersen (NPA) formulation has advantages over the Nose-Hoover-Andersen approach in that the NPA is Hamiltonian and can take advantage of symplectic integration schemes, which lead to enhanced stability for… 

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