CONVERGENCE_CONTROL

Section can be repeated.

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

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: integer = 30

Aliases: CG_POINTS

Usage: COARSE_GRAINED_POINTS

Set the minimum amount of coarse grained points to collect before starting the statistical analysis [Edit on GitHub]

COARSE_GRAINED_WIDTH: integer = 50

Aliases: CG_WIDTH

Usage: COARSE_GRAINED_WIDTH

Width of segments in MD steps to generate the set of coarse grained data, providing a correlation independent data set. [Edit on GitHub]

EPS_CONV: real = 1.00000000E-002

Usage: EPS_CONV

Set the relative tolerance for the convergence of the collective variable averages used to compute the free energy. [Edit on GitHub]

K_CONFIDENCE_LIMIT: real = 9.00000000E-001

Usage: K_CONFIDENCE_LIMIT

Set the confidence limit for the Mann-Kendall trend test. [Edit on GitHub]

MAX_COARSE_GRAINED_WIDTH: integer = 200

Aliases: MAX_CG_WIDTH

Usage: MAX_COARSE_GRAINED_WIDTH

Max Width of segments in MD steps to generate the set of coarse grained data. [Edit on GitHub]

SW_CONFIDENCE_LIMIT: real = 9.00000000E-001

Usage: SW_CONFIDENCE_LIMIT

Set the confidence limit for the Shapiro-Wilks normality test. [Edit on GitHub]

VN_CONFIDENCE_LIMIT: real = 9.00000000E-001

Usage: VN_CONFIDENCE_LIMIT

Set the confidence limit for the Von Neumann serial correlation test. [Edit on GitHub]