Action: SASA_HASEL
| Module | sasa |
|---|---|
| Description | Usage |
| Calculates the solvent accessible surface area (SASA) of a protein molecule, or other properties related to it. |   |
| output value | type |
| the solvent accessible surface area (SASA) of the molecule | 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 group of atoms that you are calculating the SASA for |
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 group of atoms that you are calculating the SASA for |
| TYPE | compulsory | TOTAL | The type of calculation you want to perform |
| NL_STRIDE | compulsory | none | The frequency with which the neighbor list for the calculation of SASA is updated |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| DELTAGFILE | optional | not used | a file containing the free energy of transfer values for backbone and sidechains atoms |
| APPROACH | optional | not used | either approach 2 or 3 |