RST:Controls

The behaviour of the restrained dynamics is controlled by the setup provided in the [rst] section. This section belongs to the {PMFLIB} group.

[rst]

Key	Default value	Type	Description
fmode	0	integer	The mode of the restrained dynamics: 0 - the method is disabled 1 - the method is enabled 2 - the method is enabled plus CV density acumulator is populated during runs If the method is enabled then at least one restraints should be provided in the {RST} group. The restraint specification is described in RST:Restraints.
fsample	500	integer	Every fsample MD steps, the actual information about collective variable values will be printed to the ABF output file. The name of the output file is provided in the [files] section.
fplevel	0	integer	The level of output printed to the output file. 0 - standard output (only values of CV) 1 - CV values + differences to the target values 2 - CV values + differences to the target values + restraint energies
frestart	off	logical	Disable/Enable restarting of CV density accumulation from the previous run. The name of the restart file is provided in the [files] section. If the restart is enabled but no restart file exists only warning is raised.
frstupdate	1000	integer	Every frstupdate MD steps, the actual CV density accumulator will be printed to the restart file. The name of the restart file is provided in the [files] section.
fhistrst	0	integer	After fhistrst MD steps, the CV density accumulator is reseted.