[gmx-users] g_rdf with exclusions

Pallavi Banerjee pallavisept at students.iiserpune.ac.in
Mon Oct 19 10:36:12 CEST 2015

Hello all,

I have a coarse-grained system of a single-chain polymer in water. I need
to get the non-bonded potential between beads of the polymer from the rdf.
For this I need to specify to g_rdf to not include the interaction between
beads that are connected by bonds and angles. I use the following to do so:
g_rdf -f cg.trr -n index.ndx -s topol.tpr -rdf atom -o rdf_A_A.xvg

Is this the right way?

Pallavi Banerjee

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