Hello,
I am a bit stuck here.
If I want to do IBI for bonded interactions, I will create a CG
starting .gro and .top
for .top I would need to feed in a tabulated potential (created by
initial inversion of distibutions) in the form of table_b1.xvg
so in the settings.xml I provide a target potential bonds-EC.tgt
<bonded>
<name>E-C</name>
<min>0</min>
<max>1.50</max>
<step>0.01</step>
<inverse>
<target>bonds-EC.tgt</target>
<do_potential>1 0 0</do_potential>
<post_update>scale</post_update>
<post_update_options>
<scale>1</scale>
</post_update_options>
<gromacs>
<table>table_b1.xvg</table>
</gromacs>
</inverse>
</bonded>
also I have files to be transferred, where I have table_b1.xvg being
carried through to every new step
<filelist>grompp.mdp topol.top table.xvg table_a1.xvg table_b1.xvg
table_b2.xvg index.ndx</filelist>
So this is where I am confused, how do I make it to update
table_b1.xvg after every step?
Many thanks,
V
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