Action: DIMER
| Module | colvar |
|---|---|
| Description | Usage |
| This CV computes the dimer interaction energy for a collection of dimers. |   |
| output value | type |
| the dimer interaction energy | scalar |
Input
The atoms that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ATOMS1 | atoms | The list of atoms representing the first bead of each Dimer being considered by this CV |
| ATOMS2 | atoms | The list of atoms representing the second bead of each Dimer being considered by this CV |
Further details and examples
Text from manual goes here
References
More information about how this action can be used is available in the following articles:
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ATOMS1 | input | none | The list of atoms representing the first bead of each Dimer being considered by this CV |
| ATOMS2 | input | none | The list of atoms representing the second bead of each Dimer being considered by this CV |
| DSIGMA | compulsory | none | The interaction strength of the dimer bond |
| Q | compulsory | none | The exponent of the dimer potential |
| TEMP | compulsory | none | The temperature (in Kelvin) of the simulation |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| ALLATOMS | optional | false | Use EVERY atom of the system |
| NOVSITES | optional | false | If present the configuration is without virtual sites at the centroid positions |