abf-mask
Navigation: Documentation / Methods / Adaptive Biasing Force Method / ABF:Utilities / abf-mask
ABF Utilities
abf-mask: version 5.271.40980cf (2020-03-02 15:18)
Name
abf-mask
Synopsis
abf-mask [OPTIONS] [--] accuname mask
Description
It create the ABF accumulator mask according to user specified criteria.
Arguments
| accuname Name of file containing the ABF accumulator. If the name is '-' then the accumulator is read from the standard input.
|
| mask Name of file where the info about samples will be printed. If the name is '-' then the output will be written to the standard output.
|
Options
| -m, --maxene ENERGY Generate mask with zero weights for bins with the free energy greater than ENERGY. (Default: 0)
|
| -l, --limit NUMBER Only bins containing more samples than NUMBER are considered as properly sampled. (Default: 100)
|
| --fdpoints NUMBER Determines differenciation scheme. Currently implemented schemes use either three or four points. (Default: 3)
|
| -o, --offset NUMBER Specify an integration constant. (Default: 0)
|
| -p, --periodic Switch on periodicity for collective variables that are periodic.
|
| --output FORMAT Output FORMAT, which will be used to print free energy surface. Supported formats are: mask, gnuplot. (Default: mask)
|
| -v, --verbose Increase output verbosity.
|
| --version Output version information and exit.
|
| -h, --help Display this help and exit.
|