Action: DUMPATOMS
| Module | generic |
|---|---|
| Description | Usage |
| Dump selected atoms on a file. |   |
| This action outputs data to a file. You can read more about how PLUMED manages output files here |
Input
The arguments and 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 |
|---|---|---|
| ARG | vector | the labels of vectors that should be output in the xyz file |
| ATOMS | atoms | the atom indices whose positions you would like to print out |
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 |
|---|---|---|---|
| ARG | input | none | the labels of vectors that should be output in the xyz file |
| ATOMS | input | none | the atom indices whose positions you would like to print out |
| STRIDE | compulsory | 1 | the frequency with which the atoms should be output |
| FILE | compulsory | none | file on which to output coordinates; extension is automatically detected |
| UNITS | compulsory | PLUMED | the units in which to print out the coordinates |
| PRECISION | optional | not used | The number of digits in trajectory file |
| TYPE | optional | not used | file type, either xyz, gro, xtc, or trr, can override an automatically detected file extension |
| LESS_THAN_OR_EQUAL | optional | not used | when printing with arguments that are vectors only print components of vectors have a value less than or equal to this value |
| GREATER_THAN_OR_EQUAL | optional | not used | when printing with arguments that are vectors only print components of vectors have a value greater than or equal to this value |
| RESTART | optional | not used | allows per-action setting of restart (YES/NO/AUTO) |
| UPDATE_FROM | optional | not used | Only update this action from this time |
| UPDATE_UNTIL | optional | not used | Only update this action until this time |