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.

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.