CoordinateSets (Node)

Generate a population of molecules from a Species


Context	Generation
Name Required?	Yes
Branches	–

Overview

The CoordinateSets node generates a population of molecules from a reference species.

Description

The CoordinateSets node generates a population of sets of coordinates of a specified species, using a particular evolution algorithm. These sets can then be used by another node, for instance the Add node in order to add “unique” molecules of different conformations to a box, rather than identical copies of the same species.

The coordinate set population is only generated once (the first time the node is run in the procedure) - subsequently the existing population will be used unless the Force option is enabled.

Configuration

Control

Keyword	Arguments	Default	Description
`DeltaT`	`double`	`5.0e-4`	Timestep to use in “MD” generation method.
`File`	TrajectoryFileAndFormat	–	File and format specifying coordinates to read in if `Source` == “File”.
`Force`	`bool`	`false`	Whether the generation of coordinate sets should proceed every time the node is executed. Otherwise, the population is generated on the first call only.
`NSets`	`int`	`100`	Number of sets to generate.
`NSteps`	`int`	`2000`	Number of steps between capture of sets in MD generation method.
`Source`	`CoordinateSetSource`	`MD`	Source for coordinate sets.
`Species`	`name`	–	Required Target species to for which to generate sets of coordinates.

Last modified March 10, 2023: Web docs styling (#1350) (43924dc)