CST:Controls

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The behavior of the constrained dynamics is controlled by the setup provided in the [con] section. This section belongs to the {PMFLIB} group.

[cst]

Key	Default value	Type	Description
fmode	0	integer	The mode of constrained dynamics: 0 - the method is disabled 1 - the method is enabled If the method is enabled then at least one constraint should be provided in the {CON} group. The constraint specification is described in CON:Constraints.
fsample	500	integer	Every fsample MD steps, the accumulated data will be printed to the constrained dynamics 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 1 - only user specified constraints are printed
frestart	off	logical	Disable/Enable restarting the constrained dynamics simulation 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.
faccurst	1000	integer	After faccurst MD steps, the accumulated data are reseted.
flambdasolver	0	integer	It determines solver of constraint equations. Supported types are: 0 - Newton method 1 - Chord method
flambdatol	1.0^-4	real	Requested tolerance of the solution. The solution is accepted if all lambda correction in the given step will be lower than flambdatol.
fmaxiter	50	integer	Maximum number of iteration that the solver can used to find solution of constraint equations.