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[ESPResSo-users] Analysis of different non-bonded energies

From: Marco Blanco
Subject: [ESPResSo-users] Analysis of different non-bonded energies
Date: Tue, 29 Mar 2011 16:46:27 -0400

Dear all,

My name is Marco, I'm new with Espresso. I have a question regarding extracting information about nonbonded interactions. Reading the ug, I noted that I can extract the value of the total, kinetic, electrostatic (coulomb), magnetic, bonded, or nonbonded energy, which is the sum of all the contributions to that particular class of energy. However, in my particular case, I'm using two different potentials to model the interaction between the same two type of particles, i.e. in my tcl-script I have something like

inter $type1 $type2 lennard-jones $eps1 $sig1 $rcut1 $eshift
inter $type1 $type2 lj-angle $eps2 $sig2 $rcut2 -2 1 -1 2

and I need to keep track of the time evolution of one of the type of interactions (lj-angle). My question is if somebody knows a way (if there's any) to obtain only the value of the energy for a particular type of interaction between type1 and type2 particles (lj-angle in this case), and not the sum of all interactions acting over those types of particles?

Thanks for your help,

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