| This is part of the adjmat module |
Calculate a matrix with elements equal to one if there is a bridging atom between the two atoms
- Examples
- Glossary of keywords and components
- The atoms involved can be specified using
GROUP | the atoms for which you would like to calculate the adjacency matrix. For more information on how to specify lists of atoms see Groups and Virtual Atoms |
GROUPA | . For more information on how to specify lists of atoms see Groups and Virtual Atoms |
GROUPB | . For more information on how to specify lists of atoms see Groups and Virtual Atoms |
BRIDGING_ATOMS | The list of atoms that can form the bridge between the two interesting parts of the structure.. For more information on how to specify lists of atoms see Groups and Virtual Atoms |
- Options
SWITCH | The parameters of the two switchingfunction in the above formula |
SWITCHA | The switchingfunction on the distance between bridging atoms and the atoms in group A |
SWITCHB | The switchingfunction on the distance between the bridging atoms and the atoms in group B |