Rst-samples: Difference between revisions
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Navigation: [[Documentation]] / [[Methods]] / [[Metadynamics]] / [[MTD:Utilities]] / [[mtd-energy]] | Navigation: [[Documentation]] / [[Methods]] / [[Metadynamics]] / [[MTD:Utilities]] / [[mtd-energy]] | ||
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{| style="margin-left: 2em; width: 95%;" | {| style="margin-left: 2em; width: 95%;" | ||
|- style="vertical-align: top; background-color: #e6e6e6;" | |- style="vertical-align: top; background-color: #e6e6e6;" | ||
translate-script: line 62: [: too many arguments | |||
|<span style="color: blue;">-t, --time NUMBER</span><br/><span style="margin-left: 30px;"> Specifies metadynamics time that will be used for the energy calculation.</span><br/> | |<span style="color: blue;">-t, --time NUMBER</span><br/><span style="margin-left: 30px;"> Specifies metadynamics time that will be used for the energy calculation.</span><br/> | ||
<span style="color:purple; margin-left: 30px;"> (Default: 0)</span> | <span style="color:purple; margin-left: 30px;"> (Default: 0)</span> | ||
|- style="vertical-align: top; " | |- style="vertical-align: top; " | ||
translate-script: line 62: [: --offset: binary operator expected | |||
|<span style="color: blue;">--offset REAL</span><br/><span style="margin-left: 30px;"> Determine position of global minima.</span><br/> | |<span style="color: blue;">--offset REAL</span><br/><span style="margin-left: 30px;"> Determine position of global minima.</span><br/> | ||
<span style="color:purple; margin-left: 30px;"> (Default: 0)</span> | <span style="color:purple; margin-left: 30px;"> (Default: 0)</span> | ||
|- style="vertical-align: top; background-color: #e6e6e6;" | |- style="vertical-align: top; background-color: #e6e6e6;" | ||
translate-script: line 62: [: --smooth: binary operator expected | |||
|<span style="color: blue;">--smooth NUMBER</span><br/><span style="margin-left: 30px;"> Calculate the energy surface average from time interval SMOOTH to TIME.</span><br/> | |<span style="color: blue;">--smooth NUMBER</span><br/><span style="margin-left: 30px;"> Calculate the energy surface average from time interval SMOOTH to TIME.</span><br/> | ||
<span style="color:purple; margin-left: 30px;"> (Default: 0)</span> | <span style="color:purple; margin-left: 30px;"> (Default: 0)</span> | ||
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<span style="color:purple; margin-left: 30px;"></span> | <span style="color:purple; margin-left: 30px;"></span> | ||
|- style="vertical-align: top; background-color: #e6e6e6;" | |- style="vertical-align: top; background-color: #e6e6e6;" | ||
translate-script: line 62: [: --output: binary operator expected | |||
|<span style="color: blue;">--output FORMAT</span><br/><span style="margin-left: 30px;"> Output FORMAT, which will be used to print free energy surface. Supported formats are: plain, gnuplot, fes.</span><br/> | |<span style="color: blue;">--output FORMAT</span><br/><span style="margin-left: 30px;"> Output FORMAT, which will be used to print free energy surface. Supported formats are: plain, gnuplot, fes.</span><br/> | ||
<span style="color:purple; margin-left: 30px;"> (Default: gnuplot)</span> | <span style="color:purple; margin-left: 30px;"> (Default: gnuplot)</span> | ||
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<span style="color:purple; margin-left: 30px;"></span> | <span style="color:purple; margin-left: 30px;"></span> | ||
|- style="vertical-align: top; background-color: #e6e6e6;" | |- style="vertical-align: top; background-color: #e6e6e6;" | ||
translate-script: line 62: [: --fx: binary operator expected | |||
|<span style="color: blue;">--fx FORMAT</span><br/><span style="margin-left: 30px;"> Output FORMAT, which will be used to print values of collective variables.</span><br/> | |<span style="color: blue;">--fx FORMAT</span><br/><span style="margin-left: 30px;"> Output FORMAT, which will be used to print values of collective variables.</span><br/> | ||
<span style="color:purple; margin-left: 30px;"> (Default: %15.7le)</span> | <span style="color:purple; margin-left: 30px;"> (Default: %15.7le)</span> | ||
|- style="vertical-align: top; " | |- style="vertical-align: top; " | ||
translate-script: line 62: [: --fe: binary operator expected | |||
|<span style="color: blue;">--fe FORMAT</span><br/><span style="margin-left: 30px;"> Output FORMAT, which will be used to print values of free energy.</span><br/> | |<span style="color: blue;">--fe FORMAT</span><br/><span style="margin-left: 30px;"> Output FORMAT, which will be used to print values of free energy.</span><br/> | ||
<span style="color:purple; margin-left: 30px;"> (Default: %15.7le)</span> | <span style="color:purple; margin-left: 30px;"> (Default: %15.7le)</span> | ||
|- style="vertical-align: top; background-color: #e6e6e6;" | |- style="vertical-align: top; background-color: #e6e6e6;" | ||
translate-script: line 62: [: --fs: binary operator expected | |||
|<span style="color: blue;">--fs FORMAT</span><br/><span style="margin-left: 30px;"> Output FORMAT, which will be used to print values of standard deviations.</span><br/> | |<span style="color: blue;">--fs FORMAT</span><br/><span style="margin-left: 30px;"> Output FORMAT, which will be used to print values of standard deviations.</span><br/> | ||
<span style="color:purple; margin-left: 30px;"> (Default: %15.7le)</span> | <span style="color:purple; margin-left: 30px;"> (Default: %15.7le)</span> | ||
|- style="vertical-align: top; " | |- style="vertical-align: top; " | ||
translate-script: line 62: [: -v,: binary operator expected | |||
|<span style="color: blue;">-v, --verbose</span><br/><span style="margin-left: 30px;"> Increase output verbosity.</span><br/> | |<span style="color: blue;">-v, --verbose</span><br/><span style="margin-left: 30px;"> Increase output verbosity.</span><br/> | ||
<span style="color:purple; margin-left: 30px;"></span> | <span style="color:purple; margin-left: 30px;"></span> | ||
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<span style="color:purple; margin-left: 30px;"></span> | <span style="color:purple; margin-left: 30px;"></span> | ||
|- style="vertical-align: top; " | |- style="vertical-align: top; " | ||
translate-script: line 62: [: -h,: binary operator expected | |||
|<span style="color: blue;">-h, --help</span><br/><span style="margin-left: 30px;"> Display this help and exit.</span><br/> | |<span style="color: blue;">-h, --help</span><br/><span style="margin-left: 30px;"> Display this help and exit.</span><br/> | ||
<span style="color:purple; margin-left: 30px;"></span> | <span style="color:purple; margin-left: 30px;"></span> | ||
|- style="vertical-align: top; background-color: #e6e6e6;" | |- style="vertical-align: top; background-color: #e6e6e6;" | ||
|} | |} | ||