RestraintPotential (Node)
Apply simple restraint potentials to individual atoms
Overview
The RestraintPotential node allows atomic restraint potentials to be applied to one or more types of species in the configuration, and/or those in a previously-picked selection. Each atom of every target molecule has assigned to it a targeted potential of the specified form/parameters with origin at its current coordinates.
Options
Definition
| Keyword |
Arguments |
Default |
Description |
Potential |
Potential |
– |
Functional form and associated parameters for the potential. |
Target
| Keyword |
Arguments |
Default |
Description |
Selection |
name |
– |
Restrain the atoms of all molecules selected by the specified picking node. |
Species |
name |
– |
Restrain the atoms of all molecules of the given species type(s). |