CONVERGENCE_CONTROL
Section can be repeated.
This section specify parameters controlling the convergence of the free energy. [Edit on GitHub]
Keywords
Keyword descriptions
- COARSE_GRAINED_POINTS
Type: integer
Default: 30
Aliases: CG_POINTS
Usage: COARSE_GRAINED_POINTSDescription: Set the minimum amount of coarse grained points to collect before starting the statistical analysis [Edit on GitHub]
- COARSE_GRAINED_WIDTH
Type: integer
Default: 50
Aliases: CG_WIDTH
Usage: COARSE_GRAINED_WIDTHDescription: 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
Type: real
Default: 1.00000000E-002
Usage: EPS_CONVDescription: Set the relative tolerance for the convergence of the collective variable averages used to compute the free energy. [Edit on GitHub]
- K_CONFIDENCE_LIMIT
Type: real
Default: 9.00000000E-001
Usage: K_CONFIDENCE_LIMITDescription: Set the confidence limit for the Mann-Kendall trend test. [Edit on GitHub]
- MAX_COARSE_GRAINED_WIDTH
Type: integer
Default: 200
Aliases: MAX_CG_WIDTH
Usage: MAX_COARSE_GRAINED_WIDTHDescription: Max Width of segments in MD steps to generate the set of coarse grained data. [Edit on GitHub]
- SW_CONFIDENCE_LIMIT
Type: real
Default: 9.00000000E-001
Usage: SW_CONFIDENCE_LIMITDescription: Set the confidence limit for the Shapiro-Wilks normality test. [Edit on GitHub]
- VN_CONFIDENCE_LIMIT
Type: real
Default: 9.00000000E-001
Usage: VN_CONFIDENCE_LIMITDescription: Set the confidence limit for the Von Neumann serial correlation test. [Edit on GitHub]