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Navigation: Documentation / Methods / Metadynamics / MTD:Utilities / mtd-energy

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MTD Utilities

• mtd-admin
• mtd-energy
• mtd-server

Name

mtd-energy

Synopsis

mtd-energy [OPTIONS] [--] input output

Description

It calculate the free energy surface estimate from the metadynamics restart file.

Arguments

input Name of file containing the metadynamics restart file. If the name is '-' then the file is read from the standard input.

output Name of file where the resulting free energy surface will be printed. If the name is '-' then the output will be written to the standard output.

Options

translate-script: line 62: [: too many arguments translate-script: line 62: [: --offset: binary operator expected translate-script: line 62: [: --smooth: binary operator expected translate-script: line 62: [: --output: binary operator expected translate-script: line 62: [: --fx: binary operator expected translate-script: line 62: [: --fe: binary operator expected translate-script: line 62: [: --fs: binary operator expected translate-script: line 62: [: -v,: binary operator expected translate-script: line 62: [: -h,: binary operator expected

-t, --time NUMBER Specifies metadynamics time that will be used for the energy calculation. (Default: 0)

--offset REAL Determine position of global minima. (Default: 0)

--smooth NUMBER Calculate the energy surface average from time interval SMOOTH to TIME. (Default: 0)

--sd Print the standard deviation of the free energy when the smoothing is enabled.

--output FORMAT Output FORMAT, which will be used to print free energy surface. Supported formats are: plain, gnuplot, fes. (Default: gnuplot)

--noheader Do not print header to output file.

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

--fe FORMAT Output FORMAT, which will be used to print values of free energy. (Default: %15.7le)

--fs FORMAT Output FORMAT, which will be used to print values of standard deviations. (Default: %15.7le)

-v, --verbose Increase output verbosity.

--version Output version information and exit.

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