Shortcut: READMASSCHARGE
| Module | generic |
|---|---|
| Description | Usage |
| Set the masses and charges from an input PDB file. |   |
Output components
This action calculates the values in the following table. These values can be referenced elsewhere in the input by using this Action’s label followed by a dot and the name of the value required from the list below.
| Name | Type | Description |
|---|---|---|
| mass | vector | the masses of the atoms in the system |
| charges | vector | the masses of the atoms in the system |
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 |
|---|---|---|---|
| PDBFILE | compulsory | none | a pdb file that contains the masses and charges of the atoms in the beta and occupancy columns |
| FILE | optional | not used | input file that contains the masses and charges that should be used |