abf-derivatives

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ABF Utilities

• abf-accuinfo
• abf-admin
• abf-combine
• abf-derivatives
• abf-integrate
• abf-mask
• abf-optgprhyprms
• abf-samples
• abf-server
• abf-trajectory

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.

dname Name of file where results will be printed. If the name is '-' then the output will be written to the standard output.

Options

-l, --limit LIMIT Only bins containing more samples than NUMBER are considered as properly sampled. (Default: 0)

-c, --ncorr NUMBER Number of statistically correlated samples. (Default: 1)

-i, --item CV Forces for all CVs are printed (item == 0) unless item is set for given CV index (counted from 1). (Default: 0)

-s, --sigma Print the standard deviation of instanteous forces (fluctuations).

-e, --error Print the standard deviation of mean forces (standard error).

--nognuplot Do not print delimiters between records.

--noheader Do not print header to the output file.

--fx FORMAT Output FORMAT, which will be used to print values of collective variables. (Default: %15.7e)

--fe FORMAT Output FORMAT, which will be used to print results. (Default: %15.7e)

-v, --verbose Increase output verbosity.

--version Output version information and exit.

-h, --help Display this help and exit.