Dear votca users,
In the hexane tutorials, there exists a setting.xml in ibi_bonded folder.
Its snippet are as follows :
<cg>
<bonded>
<!-- name of the interaction -->
<name>AB.bond</name>
<!-- fmatch specific stuff -->
<min>0.21</min>
<max>0.285</max>
<step>0.005</step>
<inverse>
<!-- target distribution -->
<target>AB.dist.tgt</target>
<gromacs>
<table>table_b0.xvg</table>
</gromacs>
</inverse>
</bonded>
...
...
</cg>
Does the section of min and max are required fof IBI steps or does it is
only necessary force matching (FM) steps (when FM is used)? If the sections
are necessary for IBI, then from where to obtain these values from?
Chandan
--
Chandan kumar Choudhury
NCL, Pune
INDIA
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