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:
- particles of the sytem
- particle properties
- types, e.g. read from the gromacs parser
- non-bonded exclusions
- langevin integrator
- the cutoff used for the rings non-bonded interactions
- the Trotter Number (number of imaginary time slices)
- polymer radius for setting up ring in 2d plane
- hbar in gromacs units [kJ/mol ps]
- 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.