HybridMdMove

Synopsis

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

Parameters

The parameter file format is:

HybridMdMove{ 
  probability        double
  nStep              int
  MdSytem{
    MdPairPotential{
      PairList{
        atomCapacity      int
        pairCapacity      int
        skin              double
      }
    }
    NveVvIntegrator{
      dt                       double
    }
  }
}

The body of the MdSystem block contains parameters that are also present in the MdSystem block in the parameter file for an 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 rigid (NVT).

Parameters:

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