abf-derivatives
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ABF Utilities
abf-derivatives: version 5.271.40980cf (2020-03-02 15:18)
Name
abf-derivatives
Synopsis
abf-derivatives [OPTIONS] [--] accuname dname
Description
abf-derivatives prints selected derivatives of the free energy with respect to given collective variables (mean forces) from the ABF accumulator.
Arguments
| accuname Name of file containing the ABF accumulator. If the name is '-' then the accumulator is read from the standard input.
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| dname Name of file where results will be printed. If the name is '-' then the output will be written to the standard output.
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Options
| -l, --limit LIMIT Only bins containing more samples than NUMBER are considered as properly sampled. (Default: 0)
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| -c, --ncorr NUMBER Number of statistically correlated samples. (Default: 1)
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| -i, --item CV Forces for all CVs are printed (item == 0) unless item is set for given CV index (counted from 1). (Default: 0)
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| -s, --sigma Print the standard deviation of instanteous forces (fluctuations).
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| -e, --error Print the standard deviation of mean forces (standard error).
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| --nognuplot Do not print delimiters between records.
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| --noheader Do not print header to the output file.
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| --fx FORMAT Output FORMAT, which will be used to print values of collective variables. (Default: %15.7e)
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| --fe FORMAT Output FORMAT, which will be used to print results. (Default: %15.7e)
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| -v, --verbose Increase output verbosity.
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| --version Output version information and exit.
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| -h, --help Display this help and exit.
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