-----Original Message-----
From: address@hidden
[mailto:address@hidden On
Behalf Of Christoph Junghans
Sent: jeudi, 3. avril 2008 09:12
To: Tristan Bereau
Cc: address@hidden
Subject: Re: [ESPResSo-devel] Book-keeping of bonded partners
Hi Tristan,
some time ago I had the same problem. My solution is the following:
-set up the real interaction between particle i and i+1.
-set up a virtual bond between particle i+1 and i.
Normally Espresso will crash, if you set up bonded
interaction in both direction, but the virtual bond does
nothing else than been in the bond list. No contribution to
energy, pressure etc. You can imagine it as a spring with
k=0, but without calculating the zero contributions.
Is this what you need?
Bye,
Christoph
Tristan Bereau schrieb:
Dear all,
I am implementing a new non-bonded interaction that
requires knowledge
about bonded partners.
At the C level of Espresso, is there an easy way to
determine all the
bonded partners of a particle ?
Say I have particles only connected by bond length
potentials (just an
example). If I take one particle (let's call it 'i'), I can get its
bonded partner 'i+1' from the bond length, but not particle 'i-1'
(that's because it is particle 'i-1' that stores particle 'i' as a
bonded partner).
Right now I'm cheating by using the information given by
bond angles
between neighboring partners. Particle 'i' has a bond angle
with 'i-1'
and 'i+1'. This method works only if I use that
potential... Is there
any way I can do something more elegant ?
As a side note, I get information about bonded partners by
using the
properties of particle i :
p_i+1 = local_particles[p_i->bl.e[...]]; I hope this is
what I should
be doing.
Many thanks,
Tristan
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Dipl.-Phys. Christoph Junghans
Max Planck Institute for Polymer Research Theory Group POBox
3148 D 55021 Mainz, Germany
Phone: +49 6131 379 335
Web: http://www.mpip-mainz.mpg.de/~junghans
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