CONVERGENCE_CONTROL

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This section specify parameters controlling the convergence of the free energy. [Edit on GitHub]

Keywords

COARSE_GRAINED_POINTS

Type: integer
Default: 30
Aliases: CG_POINTS
Usage: COARSE_GRAINED_POINTS

Description: Set the minimum amount of coarse grained points to collect before starting the statistical analysis

COARSE_GRAINED_WIDTH

Type: integer
Default: 50
Aliases: CG_WIDTH
Usage: COARSE_GRAINED_WIDTH

Description: Width of segments in MD steps to generate the set of coarse grained data, providing a correlation independent data set.

EPS_CONV

Type: real
Default: 1.00000000E-002
Usage: EPS_CONV

Description: Set the relative tolerance for the convergence of the collective variable averages used to compute the free energy.

K_CONFIDENCE_LIMIT

Type: real
Default: 9.00000000E-001
Usage: K_CONFIDENCE_LIMIT

Description: Set the confidence limit for the Mann-Kendall trend test.

MAX_COARSE_GRAINED_WIDTH

Type: integer
Default: 200
Aliases: MAX_CG_WIDTH
Usage: MAX_COARSE_GRAINED_WIDTH

Description: Max Width of segments in MD steps to generate the set of coarse grained data.

SW_CONFIDENCE_LIMIT

Type: real
Default: 9.00000000E-001
Usage: SW_CONFIDENCE_LIMIT

Description: Set the confidence limit for the Shapiro-Wilks normality test.

VN_CONFIDENCE_LIMIT

Type: real
Default: 9.00000000E-001
Usage: VN_CONFIDENCE_LIMIT

Description: Set the confidence limit for the Von Neumann serial correlation test.