Section CONVERGENCE_CONTROL

• This section specify parameters controlling the convergence of the free energy.

• Section path: CP2K_INPUT / MOTION / FREE_ENERGY / UMBRELLA_INTEGRATION / CONVERGENCE_CONTROL

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • COARSE_GRAINED_POINTS
  • COARSE_GRAINED_WIDTH
  • EPS_CONV
  • K_CONFIDENCE_LIMIT
  • MAX_COARSE_GRAINED_WIDTH
  • SW_CONFIDENCE_LIMIT
  • VN_CONFIDENCE_LIMIT

• Keyword descriptions

  COARSE_GRAINED_POINTS
  	COARSE_GRAINED_POINTS <INTEGER>
  	Set the minimum amount of coarse grained points to collect before starting the statistical analysis
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 30
  	Alias names for this keyword: CG_POINTS

  COARSE_GRAINED_WIDTH
  	COARSE_GRAINED_WIDTH <INTEGER>
  	Width of segments in MD steps to generate the set of coarse grained data, providing a correlation independent data set.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50
  	Alias names for this keyword: CG_WIDTH

  EPS_CONV
  	EPS_CONV <REAL>
  	Set the relative tolerance for the convergence of the collective variable averages used to compute the free energy.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-02

  K_CONFIDENCE_LIMIT
  	K_CONFIDENCE_LIMIT <REAL>
  	Set the confidence limit for the Mann-Kendall trend test.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.00000000E-01

  MAX_COARSE_GRAINED_WIDTH
  	MAX_COARSE_GRAINED_WIDTH <INTEGER>
  	Max Width of segments in MD steps to generate the set of coarse grained data.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 200
  	Alias names for this keyword: MAX_CG_WIDTH

  SW_CONFIDENCE_LIMIT
  	SW_CONFIDENCE_LIMIT <REAL>
  	Set the confidence limit for the Shapiro-Wilks normality test.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.00000000E-01

  VN_CONFIDENCE_LIMIT
  	VN_CONFIDENCE_LIMIT <REAL>
  	Set the confidence limit for the Von Neumann serial correlation test.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.00000000E-01