pathintegral - nuclear quantum effects

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

!!WARNING: THIS IS STILL AN EXPERIMENTAL FEATURE!!

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.