AddPair (Node)

Insert correlated molecule pair into a box
Context Generation
Name Required? No
Branches

Overview

The AddPair node is a companion to the Add node, but instead operates on a pair of species. The population refers to a population of pairs of species which are added at their current coordinates, then translated / rotated uniformly in order to maintain their relative coordinates.

Periodic species cannot be used by this node, nor can CoordinateSets .

Description

For full details on the possible options, see the Add node.

Options

Targets

Keyword Arguments Default Description
SpeciesA name

Required

Target species A of the pair to add.
SpeciesB name

Required

Target species B of the pair to add.
Density expr
DensityUnit
0.1 atoms/A3 Density at which to add the target species. Note that the use of this value differs according to the selected BoxAction (see above).
Population expr 0 Population of the pairs to add.

Box Modification

Keyword Arguments Default Description
BoxAction BoxActionStyle AddVolume Action to take on the Box geometry / volume on addition of the species
ScaleA bool true Whether to scale the A cell axis when changing the cell volume.
ScaleB bool true Whether to scale the B cell axis when changing the cell volume.
ScaleC bool true Whether to scale the C cell axis when changing the cell volume.

Positioning

Keyword Arguments Default Description
Positioning PositioningType Random Positioning type for the pair.
Region name Region node controlling the location of inserted species into the configuration.
Rotate bool true Whether to randomly rotate the molecule pair on insertion.
Last modified October 30, 2024: feat: TR module added (#1956) (fe192b8)