HybridNphMdMove

Synopsis

A HybridNphMdMove uses a short NPH molecular dynamics (MD) simulation as an attempted Monte Carlo move for a simulation of NPT ensemble. A move attempt consists of: (1) Generation of random velocities chosen from the Boltzmann distribution for the target temperature, and (2) a velocity-Verlet NPH MD simulation of nStep steps. The acceptance criterian depends on the change in the conserved energy (potential

• kinetic) during the integration, yielding acceptance with unit probability in the limit of a perfect integrator, or an infinitesimal time step.

See also

McMd::HybridNphMdMove

Parameters

The parameter file format is:

HybridNphMdMove{ 
  probability        double
  nStep              int
  MdSytem{
    MdPairPotential{
      PairList{
        atomCapacity      int
        pairCapacity      int
        skin              double
      }
    }
    NphVvIntegrator{
      dt                       double
      W                        double
      mode                     Util::LatticeSystem
    }
  }
}

The body of the MdSystem block contains parameters that are also present in the MdSystem block in the parameter file for an NPH mdSim molecular dynamic simulation, but excludes parameters that can be inferred from the McSystem block of the parent McSystem, such as the potential energy styles and parameters. The integrator must be an NveVvIntegrator, as shown above. The statistical ensemble of the parent system must be isothermal and isobaric (NPT).

Parameters:

probability	probability that this move will be chosen.
nStep	number of MD steps per attempted move.
MdSystem	shortened version of McMd::MdSystem block of an mdSim parameter file