Action: VES_LINEAR_EXPANSION
| Module | ves |
|---|---|
| Description | Usage |
| Linear basis set expansion bias. |   |
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 |
| force2 | scalar | the instantaneous value of the squared force due to this bias potential |
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 |
| BASIS_FUNCTIONS | compulsory | none | the label of the one dimensional basis functions that should be used |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| TEMP | optional | not used | the system temperature - this is needed if the MD code does not pass the temperature to PLUMED |
| BIAS_FILE | optional | not used | filename of the file on which the bias should be written out |
| FES_FILE | optional | not used | filename of the file on which the FES should be written out |
| TARGETDIST_FILE | optional | not used | filename of the file on which the target distribution should be written out |
| OPTIMIZATION_THRESHOLD | optional | not used | Threshold value to turn off optimization of localized basis functions |
| COEFFS | optional | not used | read in the coefficients from files |
| TARGET_DISTRIBUTION | optional | not used | the label of the target distribution to be used |
| BIAS_CUTOFF | optional | not used | cutoff the bias such that it only fills the free energy surface up to certain level F_cutoff, here you should give the value of the F_cutoff |
| BIAS_CUTOFF_FERMI_LAMBDA | optional | not used | the lambda value used in the Fermi switching function for the bias cutoff (BIAS_CUTOFF), the default value is 10 |
| GRID_BINS | optional | not used | the number of bins used for the grid |
| PROJ_ARG | optional | not used | arguments for doing projections of the FES or the target distribution |