Re: Extensible Simulation Package for Research on Soft matter

[Chris Walker <chrisw@chiark.greenend.org.uk>]

Jörg-Volker Peetz <jvpeetz@web.de> writes:

> Hi Andreas,
> 
> other candidates in this category are, IMHO,
> 
> | QUANTUMESPRESSO | http://www.quantum-espresso.org/
> PWscf               http://www.pwscf.org/
> CP2K                http://cp2k.berlios.de/

> Andreas Tille wrote:
> > thanks to a hint from Helge Kreutzmann I had a look at ESPResSo++
> > 
> >     http://espresso.scai.fraunhofer.de/


Should I add these to the physics and chemistry task packages? Have
you, or anyone else filed RFP bugs for them?

There seem to be lots of quantum chemistry/solid state physics
programs - many of them free. Wikipedia has a list[1] of the
functionality that each provides. Has anyone done a more thorough
review of their merits?

Chris

[1] http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software