Shortcut: PCAVARS
| Module | mapping |
|---|---|
| Description | Usage |
| Projection on principal component eigenvectors or other high dimensional linear subspace |   |
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 |
|---|---|---|
| eig | vector | the projections on the eigenvalues |
| residual | scalar | the residual distance that is not projected on any of the eigenvalues |
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/vector | if there are arguments to be used specify them here |
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 | if there are arguments to be used specify them here |
| REFERENCE | compulsory | none | a pdb file containing the set of reference configurations |
| TYPE | compulsory | OPTIMAL-FAST | the manner in which distances are calculated |
| NOPBC | optional | false | do not use periodic boundary conditions when computing this quantity |