Synopsis

NptIntegrator implements a reversible NPT (constant pressure, constant pressure) integrator. See class documentation for further details, an explanation of modes of operation, and a literature reference.

See also: DdMd::NptIntegrator

Parameters

The parameter file format is:

NptIntegrator{ 
  dt                 double
  tauT               double
  tauP               double
  mode               Util::LatticeSystem
}

in which

dt	time step
tauT	relaxation time for temperature
tauP	relaxation time for pressure
mode	Determines number of independent dimensions. Can take values "Cubic", "Tetragonal" or "Orthorhombic".

See the DdMd::NptIntegrator class documentation for further discussion of the mode parameter.