Abf-derivatives

Navigation: Documentation / Methods / Adaptive Biasing Force Method / ABF:Utilities / abf-derivatives

---

ABF Utilities

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

Name

abf-derivatives

Synopsis

abf-derivatives [OPTIONS] [--] accuname dname

Description

It prints selected derivatives 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)

-i, --item CV Determine which CV derivatives should be printed. (Default: 0)

-s, --sigma Print the standard deviation of derivatives instead of derivatives.

-e, --errors Print the errors of derivatives instead of derivatives.

--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.