Action: ERMSD
| Module | colvar |
|---|---|
| Description | Usage |
| Calculate eRMSD with respect to a reference structure. |   |
| output value | type |
| the eRMSD between the instantaneous structure and the reference structure that was input | 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 list of atoms (use lcs) |
Further details and examples
Text from manual goes here
References
More information about how this action can be used is available in the following articles:
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ATOMS | input | none | the list of atoms (use lcs) |
| REFERENCE | compulsory | none | a file in pdb format containing the reference structure and the atoms involved in the CV |
| CUTOFF | compulsory | 2.4 | only pairs of atoms closer than CUTOFF are considered in the calculation |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| PAIRS | optional | not used | List of pairs considered |