RST:Restraints
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Each restraint used in the restrained dynamics simulation is provided in a separate section [CV]. All these sections are included either in the special group if the restraints are provided in the main control file or in the {MAIN} group of separate file. The name of the group or the file name is controlled be the frstdef option provided in the [file] section.
[CV]
| Key | Default value | Type | Description |
| name | string | The name of collective variable from the list of general collective variables. For details, see: Collective variables. | |
| value | real | The value around which the restraint should be fixed. The initial value can be provided by either as a number or as '@' character. The later option will use the value of collective variable measured at the PMFLib startup. | |
| force_constant | real | The force constant that will be used to fix the collective variable. | |
| left_value | real | The left value of the wall restraint. This option is mutually exclusive with the value option. | |
| right_value | real | The right value of the wall restraint. This option is mutually exclusive with the value option. | |
| change_to | real | It will continuosly change the value of the restraint from its initial value to the value provided by this key. This option is mutually exclusive with the increment option. | |
| increment | real | It will continuosly change the value of the restraints from its initial value by the value provided by this key. This option is mutually exclusive with the change_to option. |
Keys in bold are mandatory.
NOTE: If the CV is a member of managed path then value, left_value, right_value, change_to, and increment keywords cannot be specified.