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bootstrapping
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12
src/cli.yml
12
src/cli.yml
@@ -61,6 +61,7 @@ args:
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required: false
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help: Stop WHAM after this many iterations without convergence (defaults to 100,000).
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- cyclic:
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short: c
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long: cyclic
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help: For periodic reaction coordinates. If this is set, the first and last coordinate bin in each dimension are treated as neighbors for the bias calculation.
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- verbose:
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@@ -71,12 +72,17 @@ args:
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- temperature:
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short: T
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long: temperature
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help: WHAM temperature in Kelvin
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help: WHAM temperature in Kelvin.
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takes_value: true
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required: true
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- output:
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short: o
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long: output
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help: Free energy output file (defaults to wham.out)
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help: Free energy output file (defaults to wham.out).
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takes_value: true
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required: false
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required: false
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- bootstrap:
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long: bt
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help: Number of bayesian bootstrapping runs for error analysis by assigning random weights (defaults to 0).
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takes_value: true
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required: false
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