Re: [ESPResSo-users] Espresso modifications and more....

[Olaf Lenz]

Hi Michael!

On 08/29/2011 09:23 PM, Michael Winokur wrote:
> Thanks for the quick reply.  Although it wouldn't be trivial it could
> be added.  Tinker has this coded in Fortran (which means I can
> almost cut'n'paste) and I could revise the Espresso dipole module to
> deal with both dipole and quadrupoles.  I'm not sure I want to deal
> with bound dipoles.

What algorithm does the quadrupole code use? Does it use some variant of
Particle-Mesh-Ewald?

> I also note that I've revised all my Gay-Berne modifications this
> summer to better deal with anisotropic particle rotational inertias.
> I found and fixed some subtle mistakes but now the code appears to
> give the right physics using reported benzene  parameters with the
> thermostat on so that rotational and translational motion partition
> the kinetic energy evenly.  Would anyone be interested in these
> revisions?

In the last months, we have indeed looked into the issue of inertia. We
would be very interested in your modifications! Are you using the
development version of ESPResSo from git? If so, we can easily cooperate
via github.

> Simulation isn't as easy as it looks....

True words!

Olaf

-- 
Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
Phone: +49-711-685-63607

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