Shortcut: PATH
Module | mapping |
---|---|
Description | Usage |
Path collective variables with a more flexible framework for the distance metric being used. |
Output components
This action can calculate the values in the following table when the associated keyword is included in the input for the action. 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 | Keyword | Description |
---|---|---|---|
gspath | scalar | GPATH | the position along the path calculated using the geometric formula |
gzpath | scalar | GPATH | the distance from the path calculated using the geometric formula |
spath | scalar | default | the position along the path calculated |
zpath | scalar | default | the distance from the path calculated |
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 list of arguments you would like to use in your definition of the path |
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 list of arguments you would like to use in your definition of the path |
REFERENCE | compulsory | none | a pdb file containing the set of reference configurations |
TYPE | compulsory | OPTIMAL-FAST | the manner in which distances are calculated |
LAMBDA | compulsory | none | the lambda parameter is needed for smoothing, is in the units of plumed |
COEFFICIENTS | optional | not used | the coefficients of the displacements along each argument that should be used when calculating the euclidean distance |
NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
NOSPATH | optional | false | do not calculate the spath CV |
NOZPATH | optional | false | do not calculate the zpath CV |
GPATH | optional | false | calculate the trigonometric path |
PROPERTY | optional | not used | the property to be used in the index |