Action: FUNCPATHGENERAL
| Module | function |
|---|---|
| Description | Usage |
| This function calculates path collective variables (PCVs) using an arbitrary combination of collective variables. |   |
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 |
|---|---|---|
| s | scalar | Position on the path |
| z | scalar | Distance from the path |
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 values from which the function is calculated |
Further details and examples
Text from manual goes here
References
More information about how this action can be used is available in the following articles:
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 values from which the function is calculated |
| LAMBDA | compulsory | none | Lambda parameter required for smoothing |
| COEFFICIENTS | compulsory | none | Coefficients to be assigned to the CVs |
| REFERENCE | compulsory | none | Colvar file needed to provide the CV milestones |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| COLUMNS | optional | not used | List of columns in the reference colvar file specifying the CVs |
| NEIGH_SIZE | optional | not used | Size of the neighbor list |
| NEIGH_STRIDE | optional | not used | How often the neighbor list needs to be calculated in time units |