Synopsis

NvtNhIntegrator implements a reversible Nose'-Hoover NVT (isothermal) integrator.

This integrator requires that the Util::EnergyEnsemble of the associated system must be set to "isothermal". The target temperature is the temperature returned by the function Util::EnergyEnsemble::temperature().

Equations of motion:

$\begin{eqnarray*} \frac{d{\bf v}_{i}}{dt} & = & \frac{1}{m} {\bf f}_{i} - \xi {\bf v}_{i} \\ \frac{d\xi}{dt} & = & \frac{1}{ \tau_{T}^{2} } \left( \frac{T_{K}}{T_{0}} - 1 \right ) \end{eqnarray*}$

in which:

${\bf v}_{i}$ is the velocity of particle i
${\bf v}_{i}$ is the force on particle i
$T_{K} = 2K/3N$ is the instantaneous kinetic temperature, where is the instantaneous kinetic energy and is the total number of atoms.
$T_{0}$ is the target temperature
$\tau_{T}$ is a user-defined relaxation time parameter

See also: McMd::NvtNhIntegrator; Util::EnergyEnsemble

Parameters

The parameter file format is:

NvtNhIntegrator{ 
  dt                 double
  tauT               double 
}

with parameters

dt	time step
tauT	relaxation time parameter