GeneralRegion (Node)
Constructs a general region
Overview
The GeneralRegion node generates a region encapsulating the free or void space within a box - it is therefore particularly suitable as a region for the insertion of new molecules by an
Add
node.
Description
The GeneralRegion node assesses the current contents of a configuration and locates “free volume” into which molecules can be added. Volume is excluded based on the proximity of existing atoms in the configuration - a volume element is excluded if any atom is within the tolerance distance specified of its coordinate centre.
Options
Definition
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Tolerance |
double |
2.0 |
Minimum distance at which an existing atom may reside next to a voxel’s central coordinate. If an atom exists at a shorter distance, that voxel is excluded. |
Grid
| Keyword | Arguments | Default | Description |
|---|---|---|---|
VoxelSize |
double |
1.0 |
Cubic voxel length to use when partitioning space. A smaller voxel size gives a more fine-grained region, at the expense of memory and speed. |
Invert |
bool |
false |
Invert the logic used to determine free space in the region. |