Action: SHADOW
| Module | isdb |
|---|---|
| Description | Usage |
| Communicate atoms positions among replicas and calculate the RMSD with respect to a mother (reference) simulation. |   |
| output value | type |
| the value of the shadow RMSD | 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 | atoms for which we calculate the shadow RMSD |
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 |
|---|---|---|---|
| ATOMS | input | none | atoms for which we calculate the shadow RMSD |
| UPDATE | compulsory | none | stride for updating reference coordinates |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| REFERENCE | optional | false | this is the reference replica |