Pass data into PLUMED
- Examples
- Glossary of keywords and components
- Description of components
By default the value of the calculated quantity can be referenced elsewhere in the input file by using the label of the action. Alternatively this Action can be used to calculate the following quantities by employing the keywords listed below. These quantities can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the quantity required from the list below.
| Quantity | Description |
| .#!value | the data that was passed from the MD code |
- Compulsory keywords
| SHAPE | ( default=0 ) the shape of the value that is being passed to PLUMED |
| UNIT | the unit of the quantity that is being passed to PLUMED through this value. Can be either number, energy, time, length, mass or charge |
| FORCE_UNIT | ( default=default ) the units to use for the force |
| PERIODIC | if the value being passed to plumed is periodic then you should specify the periodicity of the function. If the value is not periodic you must state this using PERIODIC=NO. Positions are passed with PERIODIC=NO even though special methods are used to deal with pbc |
- Options
| NUMERICAL_DERIVATIVES | ( default=off ) calculate the derivatives for these quantities numerically |
| CONSTANT | ( default=off ) does this quantity not depend on time |
| FROM_DOMAINS | ( default=off ) is this quantity passed through the domain decomposition object |
| MUTABLE | ( default=off ) can plumed change the value of the pointer that is passed from the MD code
|
| ROLE | Get the role this value plays in the code can be x/y/z/m/q to signify that this is x, y, z positions of atoms or masses or charges of atoms |
1.8.17