CST:Constraints

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Each constraint used in the constrained dynamics simulation is provided in a separate section [CV]. All these sections are included either in the special group if the constraints are provided in the main control file or in the {MAIN} group of a separate file. The name of the group or the file name is controlled by the fcondef 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 at which the constraint should be fixed. If this key is not provided then the value of the collective variable measured at the PMFLib startup is used. This value is ignored if the constrained dynamics is restarted.
change_to		real	It will continuously change the value of the constraint from its initial value to the value provided by this key. This option is mutually exclusive with the increment option. This option cannot be used if the run is restarted.
increment		integer	It will continuously change the value of the constraint from its initial value by the value provided by this key. This option is mutually exclusive with the change_to option. This option cannot be used if the run is restarted.

Keys in bold are mandatory.

NOTE: If the CV is a member of managed path then value, change_to and increment keywords cannot be specified.