pathintegral - nuclear quantum effectsΒΆ

  • method to automatically run the system including nuclear quantum effects using the Feynman path-integral


This method creates, based on the supplied topology of the system, an path-integral representation with P beads. The path-integral system is a fully classical analog, which has to be run at an effective temperature P*T.

The method needs the following parameters:

  • allParticles
    particles of the sytem
  • props
    particle properties
  • types
    types, e.g. read from the gromacs parser
  • system
  • exclusions
    non-bonded exclusions
  • integrator
  • langevin
    langevin integrator
  • rcut
    the cutoff used for the rings non-bonded interactions
  • P
    the Trotter Number (number of imaginary time slices)
  • polymerInitR
    polymer radius for setting up ring in 2d plane
  • hbar
    hbar in gromacs units [kJ/mol ps]
  • disableVVl
    disable Virtual Verlet List (slow but safe). If false, the neighbour search is based on the VirtualParticles extension, which contain the rings. This speeds up neighbour search significantly.