Abf-samples: Difference between revisions
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(Created page with "Navigation: Documentation / Methods / Adaptive Biasing Force Method / ABF:Utilities / abf-samples ---- {{ABFUtils}} '''Name''' abf-samples '''Synopsis'''...") |
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'''Synopsis''' | '''Synopsis''' | ||
<span style="color: maroon;">abf-samples</span> <span style="color: blue;">[OPTIONS]</span> [--] <span style="color: purple;">accuname | <span style="color: maroon;">abf-samples</span> <span style="color: blue;">[OPTIONS]</span> [--] <span style="color: purple;">accuname sname </span> | ||
'''Description''' | '''Description''' | ||
It prints | It prints number of samples accumulated during the ABF calculation. | ||
'''Arguments''' | '''Arguments''' | ||
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|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| <span style="color: purple;">sname</span><br/> | | <span style="color: purple;">sname</span><br/> | ||
<span style="margin-left: 30px;">Name of file where the info about samples will 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 info about samples will be printed. If the name is '-' then the output will be written to the standard output.</span> | ||
|} | |||
'''Options''' | |||
{| style="margin-left: 2em; width: 95%;" | |||
|- style="vertical-align: top; background-color: #e6e6e6;" | |||
|<span style="color: blue;">-l, --limit NUMBER</span><br/><span style="margin-left: 30px;">Only bins containing more samples than NUMBER are considered as properly sampled.</span><br/><span style="color:purple; margin-left: 30px;"> (Default: 0)</span> | |||
|- style="vertical-align: top; " | |||
|<span style="color: blue;">--nognuplot</span><br/><span style="margin-left: 30px;">Do not print delimiters between records.</span> | |||
|- style="vertical-align: top; background-color: #e6e6e6;" | |||
|<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: %15.7e)</span> | |||
|- style="vertical-align: top; " | |||
|<span style="color: blue;">--fe FORMAT</span><br/><span style="margin-left: 30px;">Output FORMAT, which will be used to print samples.</span><br/><span style="color:purple; margin-left: 30px;"> (Default: %d)</span> | |||
|- style="vertical-align: top; background-color: #e6e6e6;" | |||
|<span style="color: blue;">-v, --verbose</span><br/><span style="margin-left: 30px;">Increase output verbosity.</span> | |||
|- style="vertical-align: top; " | |||
|<span style="color: blue;">--version</span><br/><span style="margin-left: 30px;">Output version information and exit.</span> | |||
|- style="vertical-align: top; background-color: #e6e6e6;" | |||
|<span style="color: blue;">-h, --help</span><br/><span style="margin-left: 30px;">Display this help and exit.</span> | |||
|} | |} | ||