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| <span style="color: purple;">input</span><br/> | | <span style="color: purple;">input</span><br/> | ||
<span style="margin-left: 30px;">Name of file containing the metadynamics restart file. If the name is '-' then the file is read from the standard input.</span> | <span style="margin-left: 30px;">Name of file containing the metadynamics restart file. If the name is '-' then the file is read from the standard input.</span> | ||
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| <span style="color: purple;">output</span><br/> | | <span style="color: purple;">output</span><br/> | ||
<span style="margin-left: 30px;">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.</span> | <span style="margin-left: 30px;">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.</span> | ||
Revision as of 12:59, 11 April 2016
Navigation: Documentation / Methods / Metadynamics / MTD:Utilities / mtd-energy
MTD Utilities
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
| -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.
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| --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.
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| --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.
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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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