Shortcut: COORD_ANGLES
| Module | multicolvar |
|---|---|
| Description | Usage |
| Calculate functions of the distribution of angles between bonds in the first coordination spheres of a set of atoms |   |
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 |
|---|---|---|---|
| lessthan | scalar | LESS_THAN | the number of colvars that have a value less than a threshold |
| morethan | scalar | MORE_THAN | the number of colvars that have a value more than a threshold |
| between | scalar | BETWEEN | the number of colvars that have a value that lies in a particular interval |
| sum | scalar | SUM | the sum of the colvars |
| mean | scalar | MEAN | the mean of the colvars |
Input
The atoms that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| CATOMS | atoms | all the angles between the bonds that radiate out from these central atom are computed |
| GROUP | atoms | a list of angls between pairs of bonds connecting one of the atoms specified using the CATOM command and two of the atoms specified here are computed |
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 |
|---|---|---|---|
| CATOMS | input | none | all the angles between the bonds that radiate out from these central atom are computed |
| GROUP | input | none | a list of angls between pairs of bonds connecting one of the atoms specified using the CATOM command and two of the atoms specified here are computed |
| SWITCH | compulsory | none | the switching function specifies that only those bonds that have a length that is less than a certain threshold are considered |
| LESS_THAN | optional | not used | calculate the number of variables that are less than a certain target value. Options for this keyword are explained in the documentation for LESS_THAN. |
| MORE_THAN | optional | not used | calculate the number of variables that are more than a certain target value. Options for this keyword are explained in the documentation for MORE_THAN. |
| BETWEEN | optional | not used | calculate the number of values that are within a certain range. Options for this keyword are explained in the documentation for BETWEEN. |
| HISTOGRAM | optional | not used | calculate a discretized histogram of the distribution of values |
| SUM | optional | false | calculate the sum of all the quantities |
| MEAN | optional | false | calculate the mean of all the quantities |