Action: EEFSOLV
| Module | colvar |
|---|---|
| Description | Usage |
| Calculates EEF1 solvation free energy for a group of atoms. |   |
| output value | type |
| the EEF1 solvation free energy for the input atoms | 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 |
|---|---|---|
| ATOMS | atoms | The atoms to be included in the calculation, e |
Further details and examples
Text from manual goes here
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ATOMS | input | none | The atoms to be included in the calculation, e |
| NL_BUFFER | compulsory | 0.1 | The buffer to the intrinsic cutoff used when calculating pairwise interactions |
| NL_STRIDE | compulsory | 40 | The frequency with which the neighbor list is updated |
| 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 |
| TEMP_CORRECTION | optional | false | Correct free energy of solvation constants for temperatures different from 298 |