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

From: Tristan Bereau
Subject: Re: [ESPResSo-users] Analysis of different non-bonded energies
Date: Tue, 29 Mar 2011 17:41:04 -0400
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Hi Marco,

Not that I know of.  The way I do it is by post-analyzing output
trajectories in a seperate script and calculate the associated lj-angle
energy.  A bit clumsy but it works...


On 03/29/2011 04:46 PM, Marco Blanco wrote:
> 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,
> Marco

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