The CP2K project : input section CONVERGENCE_CONTROL

Section CONVERGENCE_CONTROL

Index of all sections. This section is located at __ROOT__%MOTION%FREE_ENERGY%UMBRELLA_INTEGRATION%CONVERGENCE_CONTROL.

This section specify parameters controlling the convergence of the free energy. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

COARSE_GRAINED_WIDTH
COARSE_GRAINED_WIDTH
Width of segments in MD steps to generate the set of coarse grained data, providing a correlation independent data set.
This optional keyword expects an integer. Default value: 50
variants: CG_WIDTH
MAX_COARSE_GRAINED_WIDTH
MAX_COARSE_GRAINED_WIDTH
Max Width of segments in MD steps to generate the set of coarse grained data.
This optional keyword expects an integer. Default value: 200
variants: MAX_CG_WIDTH
COARSE_GRAINED_POINTS
COARSE_GRAINED_POINTS
Set the minimum amount of coarse grained points to collect before starting the statistical analysis
This optional keyword expects an integer. Default value: 30
variants: CG_POINTS
EPS_CONV
EPS_CONV
Set the relative tolerance for the convergence of the collective variable averages used to compute the free energy.
This optional keyword expects a real. Default value: 1.0000000000000000E-02
K_CONFIDENCE_LIMIT
K_CONFIDENCE_LIMIT
Set the confidence limit for the Mann-Kendall trend test.
This optional keyword expects a real. Default value: 9.0000000000000002E-01
SW_CONFIDENCE_LIMIT
SW_CONFIDENCE_LIMIT
Set the confidence limit for the Shapiro-Wilks normality test.
This optional keyword expects a real. Default value: 9.0000000000000002E-01
VN_CONFIDENCE_LIMIT
VN_CONFIDENCE_LIMIT
Set the confidence limit for the Von Neumann serial correlation test.
This optional keyword expects a real. Default value: 9.0000000000000002E-01


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