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{{DISPLAYTITLE:abf-derivatives}}
Navigation: [[Documentation]] / [[Methods]] / [[Adaptive Biasing Force Method]] / [[ABF:Utilities]] / [[abf-derivatives]]
Navigation: [[Documentation]] / [[Methods]] / [[Adaptive Biasing Force Method]] / [[ABF:Utilities]] / [[abf-derivatives]]
----
----
{{ABFUtils}}
{{ABFUtils}}
'''Name'''
<div style="text-align: center">abf-derivatives: version 5.271.40980cf (2020-03-02 15:18)</div>'''Name'''


abf-derivatives
<span style="margin-left: 15px;">abf-derivatives</span>


'''Synopsis'''
'''Synopsis'''


<span style="color: maroon;">abf-derivatives</span> <span style="color: blue;">[OPTIONS]</span> [--] <span style="color: purple;">accuname</span> <span style="color: purple;">dname</span>
<span style="color: maroon; margin-left: 15px;">abf-derivatives</span> <span style="color: blue;">[OPTIONS]</span> [--] <span style="color: purple;">accuname</span> <span style="color: purple;">dname</span>


'''Description'''
'''Description'''


It prints selected derivatives from the ABF accumulator.
<p style="text-indent: 1em; text-align: justify;"><span style="font-style: bold;">abf-derivatives</span> prints selected derivatives of the free energy with respect to given collective variables (mean forces) from the ABF accumulator.</p>


'''Arguments'''
'''Arguments'''


{| style="margin-left: 2em; width: 75%;"
{| style="margin-left: 2em; width: 95%;"
|- style="vertical-align: top; background-color: #e6e6e6;"
|- style="vertical-align: top; background-color: #e6e6e6;"
| <span style="color: purple;">accuname</span><br/>
| <span style="color: purple;">accuname</span><br/><div style="margin-left: 30px;">Name of file containing the ABF accumulator. If the name is '-' then the accumulator is read from the standard input.</div>
<span style="margin-left: 30px;">Name of file containing the ABF accumulator. If the name is '-' then the accumulator is read from the standard input.</span>
|- style="vertical-align: top;"
|- style="vertical-align: top;"
| <span style="color: purple;">dname</span><br/>
| <span style="color: purple;">dname</span><br/><div style="margin-left: 30px;">Name of file where results will be printed. If the name is '-' then the output will be written to the standard output.</div>
<span style="margin-left: 30px;">Name of file where results will be printed. If the name is '-' then the output will be written to the standard output.</span>
|}
|}


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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;"
|<span style="color: blue;">-l, --limit LIMIT</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>
|<span style="color: blue;">-l, --limit LIMIT</span><br/><div style="margin-left: 30px;">Only bins containing more samples than NUMBER are considered as properly sampled.</div><span style="color:purple; margin-left: 30px;">(Default: 0)</span>
|- style="vertical-align: top;"
|- style="vertical-align: top;"
|<span style="color: blue;">-i, --item CV</span><br/><span style="margin-left: 30px;">Determine which CV derivatives should be printed.</span><br/><span style="color:purple; margin-left: 30px;">(Default: 0)</span>
|<span style="color: blue;">-c, --ncorr NUMBER</span><br/><div style="margin-left: 30px;">Number of statistically correlated samples.</div><span style="color:purple; margin-left: 30px;">(Default: 1)</span>
|- style="vertical-align: top; background-color: #e6e6e6;"
|- style="vertical-align: top; background-color: #e6e6e6;"
|<span style="color: blue;">-s, --sigma</span><br/><span style="margin-left: 30px;">Print the standard deviation of derivatives instead of derivatives.</span>
|<span style="color: blue;">-i, --item CV</span><br/><div style="margin-left: 30px;">Forces for all CVs are printed (item == 0) unless item is set for given CV index (counted from 1).</div><span style="color:purple; margin-left: 30px;">(Default: 0)</span>
|- style="vertical-align: top;"
|- style="vertical-align: top;"
|<span style="color: blue;">-e, --errors</span><br/><span style="margin-left: 30px;">Print the errors of derivatives instead of derivatives.</span>
|<span style="color: blue;">-s, --sigma</span><br/><div style="margin-left: 30px;">Print the standard deviation of instanteous forces (fluctuations).</div>
|- style="vertical-align: top; background-color: #e6e6e6;"
|- style="vertical-align: top; background-color: #e6e6e6;"
|<span style="color: blue;">--nognuplot</span><br/><span style="margin-left: 30px;">Do not print delimiters between records.</span>
|<span style="color: blue;">-e, --error</span><br/><div style="margin-left: 30px;">Print the standard deviation of mean forces (standard error).</div>
|- style="vertical-align: top;"
|- style="vertical-align: top;"
|<span style="color: blue;">--noheader</span><br/><span style="margin-left: 30px;">Do not print header to the output file.</span>
|<span style="color: blue;">--nognuplot</span><br/><div style="margin-left: 30px;">Do not print delimiters between records.</div>
|- style="vertical-align: top; background-color: #e6e6e6;"
|- 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>
|<span style="color: blue;">--noheader</span><br/><div style="margin-left: 30px;">Do not print header to the output file.</div>
|- style="vertical-align: top;"
|- 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 results.</span><br/><span style="color:purple; margin-left: 30px;">(Default: %15.7e)</span>
|<span style="color: blue;">--fx FORMAT</span><br/><div style="margin-left: 30px;">Output FORMAT, which will be used to print values of collective variables.</div><span style="color:purple; margin-left: 30px;">(Default: %15.7e)</span>
|- style="vertical-align: top; background-color: #e6e6e6;"
|- style="vertical-align: top; background-color: #e6e6e6;"
|<span style="color: blue;">-v, --verbose</span><br/><span style="margin-left: 30px;">Increase output verbosity.</span>
|<span style="color: blue;">--fe FORMAT</span><br/><div style="margin-left: 30px;">Output FORMAT, which will be used to print results.</div><span style="color:purple; margin-left: 30px;">(Default: %15.7e)</span>
|- style="vertical-align: top;"
|- style="vertical-align: top;"
|<span style="color: blue;">--version</span><br/><span style="margin-left: 30px;">Output version information and exit.</span>
|<span style="color: blue;">-v, --verbose</span><br/><div style="margin-left: 30px;">Increase output verbosity.</div>
|- style="vertical-align: top; background-color: #e6e6e6;"
|- 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>
|<span style="color: blue;">--version</span><br/><div style="margin-left: 30px;">Output version information and exit.</div>
|- style="vertical-align: top;"
|<span style="color: blue;">-h, --help</span><br/><div style="margin-left: 30px;">Display this help and exit.</div>
|}
|}
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