Action: COM
| Module | vatom |
|---|---|
| Description | Usage |
| Calculate the center of mass for a group of atoms. |   |
| This action outputs data to a file. You can read more about how PLUMED manages output files here |
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 list of atoms which are involved the virtual atom’s definition |
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 list of atoms which are involved the virtual atom’s definition |
| WEIGHTS | optional | not used | Center is computed as a weighted average |
| SET_CHARGE | optional | not used | Set the charge of the virtual atom to a given value |
| SET_MASS | optional | not used | Set the mass of the virtual atom to a given value |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| MASS | optional | false | If set center is mass weighted |
| PHASES | optional | false | Compute center using trigonometric phases |