[ESPResSo-devel] Pressure for Rigid Bonds and Bond lists

[Christoph Junghans]

Dear all,

the contribution of the rigid bonds to the pressure (and pressure
tensor) is not included in Espresso by now.

The Problem is that one has to save a vector (double[3]) for every bond,
 in which the sum of all corrections is saved. These corrections are
calculate now on fly in the integration loop.

My first workaround is to save this vector in the particle structure,
but this only works for one bond per particle (meaning one rigid bond in
the bond list of a particle, otherwise the sum is mixed up). Any idea,
how to do that in a nicer and understandable way?

I always found there bond list a bit nasty, because you have to go
through it from the beginning all time. ( Else you never know is it a
bonded particle id or the bond type.) Should we change this list
structure to some structure, in which we than also save these forces?

Bye,

Christoph
--
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