I am trying to run IBI for angles. I calculated 88 distributions for angles
(its a protein made of 90 beads) using csg_boltzmann.
My question: shall I refine and smooth those ditributions?
In my xml:
<bonded>
<name>angle</name>
<min>1</min>
<max>3</max>
<step>0.05</step>
<inverse>
<target>angle.dist1</target>
<gromacs>
<table>table_a1.xvg</table>
</gromacs>
</inverse>
</bonded>
How can I add the remaining angles so votca will know which angle
corresponds to which x y z atoms?
Would that be
<bonded>
<name>angle</name>
<min>1</min>
<max>3</max>
<step>0.05</step>
<inverse>
<target>angle.dist1</target>
<gromacs>
<table>table_a1.xvg</table>
</gromacs>
</inverse>
</bonded>
<bonded>
<name>angle</name>
<min>1</min>
<max>3</max>
<step>0.05</step>
<inverse>
<target>angle.dist2</target>
<gromacs>
<table>table_a2.xvg</table>
</gromacs>
</inverse>
</bonded>
etc?
Or am I missing somethin and I should provide with one distribution
corresponding to all angles? Please, advise.
Steven
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