bootstrapping

This commit is contained in:
Daniel Bauer
2018-11-12 15:16:06 +01:00
parent b86a9df7fb
commit fc776fd40e
12 changed files with 20449 additions and 10133 deletions

View File

@@ -61,6 +61,7 @@ args:
required: false
help: Stop WHAM after this many iterations without convergence (defaults to 100,000).
- cyclic:
short: c
long: cyclic
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.
- verbose:
@@ -71,12 +72,17 @@ args:
- temperature:
short: T
long: temperature
help: WHAM temperature in Kelvin
help: WHAM temperature in Kelvin.
takes_value: true
required: true
- output:
short: o
long: output
help: Free energy output file (defaults to wham.out)
help: Free energy output file (defaults to wham.out).
takes_value: true
required: false
required: false
- bootstrap:
long: bt
help: Number of bayesian bootstrapping runs for error analysis by assigning random weights (defaults to 0).
takes_value: true
required: false