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## RE: [ESPResSo-devel] Book-keeping of bonded partners

 From: Limbach, Hans Joerg, LAUSANNE, NRC-FS Subject: RE: [ESPResSo-devel] Book-keeping of bonded partners Date: Thu, 3 Apr 2008 10:51:04 +0200

```Hi Christoph,

Espresso does not "normally" crash setting up bonded interactions in
both direction! There is no reason for this behaviour.

Reagrds,
Hanjo

> -----Original Message-----
> Behalf Of Christoph Junghans
> Sent: jeudi, 3. avril 2008 09:12
> To: Tristan Bereau
> 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
> > 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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> >
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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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