Action: TEMPLATE
| Module | colvar |
|---|---|
| Description | Usage |
| This file provides a template for if you want to introduce a new CV. |   |
| output value | type |
| a description of the value that is computed by this colvar should be included here | scalar |
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 |
|---|---|---|
| ATOMS | atoms | the keyword with which you specify what atoms to use should be added like this |
Further details and examples
This file provides a template for if you want to introduce a new CV.
The descrition of the CV that you include here will appear in the further details and examples section of the manual
You can (and should) include examples showing how to use your CV as follows:
Click on the labels of the actions for more information on what each action computes
 |
# This should be a sample input. t: TEMPLATEThis file provides a template for if you want to introduce a new CV. More details ATOMSthe keyword with which you specify what atoms to use should be added like this=1,2 PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=t STRIDE the frequency with which the quantities of interest should be output=100 FILEthe name of the file on which to output these quantities=COLVAR
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ATOMS | input | none | the keyword with which you specify what atoms to use should be added like this |
| TEMPLATE_COMPULSORY | compulsory | none | all compulsory keywords should be added like this with a description here |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| TEMPLATE_DEFAULT_OFF_FLAG | optional | false | flags that are by default not performed should be specified like this |
| TEMPLATE_OPTIONAL | optional | not used | all optional keywords that have input should be added like a description here |