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wanglandau.ggo
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wanglandau.ggo
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purpose "Sample the Density of States by a Wang-Landau MC simulation"
args "--file-name=wanglandau_cmdl --unamed-opts"
section "General options"
option "output-file" o "Output file prefix."
string
default="wang_landau_results"
optional
option "structure-file" s "Output file for sampled structures."
string
optional
option "bins" b "Number of (equidistant) histogram bins"
int
default="100"
optional
option "checksteps" c "Number of Wang-Landau steps before histogram is checked for flatness"
longlong
default="1000000"
optional
option "elow" - "Lower limit of sampling window (currently n/a)"
double
optional
option "ehigh" - "Upper limit of sampling window (currently n/a)"
double
optional
option "flat" - "Flatness criterion for the histogram"
float
default="0.8"
optional
option "info" - "Show settings"
flag
off
option "max" m "Upper energy bound for sampling"
double
optional
option "mod" f "Final value of Wang-Landau modification factor"
double
optional
option "norm" n "Number of bins used for normalization"
int
optional
option "resolution" r "Sampling resolution (histogram bin width)"
double
default="0.5"
optional
option "steplimit" l "Maximum number of MC steps to perform"
longlong
default="100000000"
optional
option "seed" S "Seed for random number generation"
long
optional
option "Temp" T "Simulation temperature in Celsius (currently n/a)"
float
no
option "truedosbins" t "Number of bins at the lower range of the energy
spectrum that get overwritten by effective true DOS values (as computed by
RNAsubopt)"
int
optional
option "verbose" v "Verbose output"
flag
off
option "debug" d "Debugging output"
flag
off