mtd-energy
Navigation: Documentation / Methods / Metadynamics / MTD:Utilities / mtd-energy
MTD Utilities
mtd-energy: version 5.271.40980cf (2020-03-02 15:18)
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.
|
| --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.
|