Action: DHENERGY
| Module | colvar |
|---|---|
| Description | Usage |
| Calculate Debye-Huckel interaction energy between the atoms in GROUPA and GROUPB. |   |
| output value | type |
| the value of the DHENERGY | 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 |
|---|---|---|
| GROUPA | atoms | First list of atoms |
| GROUPB | atoms | Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted) |
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 |
|---|---|---|---|
| GROUPA | input | none | First list of atoms |
| GROUPB | input | none | Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted) |
| I | compulsory | 1.0 | Ionic strength (M) |
| TEMP | compulsory | 300.0 | Simulation temperature (K) |
| EPSILON | compulsory | 80.0 | Dielectric constant of solvent |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| SERIAL | optional | false | Perform the calculation in serial - for debug purpose |
| PAIR | optional | false | Pair only 1st element of the 1st group with 1st element in the second, etc |
| NLIST | optional | false | Use a neighbor list to speed up the calculation |
| NL_CUTOFF | optional | not used | The cutoff for the neighbor list |
| NL_STRIDE | optional | not used | The frequency with which we are updating the atoms in the neighbor list |