Action: MOLINFO
| Module | generic |
|---|---|
| Description | Usage |
| This command is used to provide information on the molecules that are present in your system. |   |
| This action outputs data to a file. You can read more about how PLUMED manages output files here |
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 |
|---|---|---|
| CHAIN | atoms | (for masochists ( mostly Davide Branduardi ) ) The atoms involved in each of the chains of interest in the structure |
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 |
|---|---|---|---|
| CHAIN | input | none | (for masochists ( mostly Davide Branduardi ) ) The atoms involved in each of the chains of interest in the structure |
| STRUCTURE | compulsory | none | a file in pdb format containing a reference structure |
| MOLTYPE | compulsory | protein | what kind of molecule is contained in the pdb file - usually not needed since protein/RNA/DNA are compatible |
| PYTHON_BIN | compulsory | default | python interpreter |
| WHOLE | optional | false | The reference structure is whole, i |