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<cg>
<!--fmatch section -->
<fmatch>
<!--Number of frames for block averaging -->
<frames_per_block>10000</frames_per_block>
<constrainedLS>0</constrainedLS>
</fmatch>
<!-- example for a non-bonded interaction entry -->
<bonded>
<!-- name of the interaction -->
<name>bond</name>
<!-- fmatch specific stuff -->
<fmatch>
<min>0.162</min>
<max>0.17</max>
<step>0.001</step>
<out_step>0.0002</out_step>
</fmatch>
</bonded>
<bonded>
<!-- name of the interaction -->
<name>angle</name>
<!-- fmatch specific stuff -->
<fmatch>
<min>1.65</min>
<max>2.1</max>
<step>0.05</step>
<out_step>0.01</out_step>
</fmatch>
</bonded>
</cg>
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