Action: EXTENDED_LAGRANGIAN
| Module | bias |
|---|---|
| Description | Usage |
| Add extended Lagrangian. |   |
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 |
|---|---|---|
| bias | scalar | the instantaneous value of the bias potential |
| _fict | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file |
| _vfict | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file |
Input
The arguments 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 | scalar | the labels of the scalars on which the bias will act |
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 the scalars on which the bias will act |
| KAPPA | compulsory | none | specifies that the restraint is harmonic and what the values of the force constants on each of the variables are |
| TAU | compulsory | none | specifies that the restraint is harmonic and what the values of the force constants on each of the variables are |
| FRICTION | compulsory | 0.0 | add a friction to the variable |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| TEMP | optional | not used | the system temperature - needed when FRICTION is present |