Editing Nosé-Hoover thermostat
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The '''Nosé-Hoover thermostat''' | {{Stub-general}} | ||
The '''Nosé-Hoover thermostat''' is a method for controlling the [[temperature]] in a [[molecular dynamics]] simulation. | |||
The Nosé-Hoover [[thermostats |thermostat]] "strives" to reproduce the canonical phase-space distribution. It does this by modifying the equations of motion to include a non-Newtonian term in order to maintain the total kinetic energy constant. | |||
The Nosé-Hoover [[thermostats |thermostat]] "strives" to reproduce the | |||
The modified equation of motion is given by (Ref. 3 Eq. 4) | The modified equation of motion is given by (Ref. 3 Eq. 4) | ||
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where <math>Q</math> is a parameter that has the dimensions of energy<math>\times</math>(time)<sup>2</sup> and determines the time-scale of the temperature fluctuation and <math>X</math> is the number of degrees of freedom. | where <math>Q</math> is a parameter that has the dimensions of energy<math>\times</math>(time)<sup>2</sup> and determines the time-scale of the temperature fluctuation and <math>X</math> is the number of degrees of freedom. | ||
==Non-equilibrium== | ==Non-equilibrium== | ||
#[http://dx.doi.org/10.1063/1.2829869 Ben Leimkuhler, Frédéric Legoll and Emad Noorizadeh "A temperature control technique for nonequilibrium molecular simulation", Journal of Chemical Physics '''128''' 074105 (2008)] | |||
==References== | ==References== | ||
#[http://dx.doi.org/10.1063/1.447334 Shuichi Nosé "A unified formulation of the constant temperature molecular dynamics methods" , Journal of Chemical Physics '''81''' pp. 511-519 (1984)] | |||
''' | #[http://dx.doi.org/10.1080/00268978400101201 Shuichi Nosé "A molecular dynamics method for simulations in the canonical ensemble", Molecular Physics '''52''' pp. 255-268 (1984)] | ||
#[http://dx.doi.org/10.1103/PhysRevA.31.1695 William G. Hoover "Canonical dynamics: Equilibrium phase-space distributions", Physical Review A '''31''' pp. 1695 - 1697 (1985)] | |||
#[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)] | |||
#[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)] | |||
[[category: molecular dynamics]] | [[category: molecular dynamics]] |