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.