Re: Extensible Simulation Package for Research on Soft matter

[Jörg-Volker Peetz <jvpeetz@web.de>]

Chris Walker wrote:
> Andreas Tille <tillea@rki.de> writes:
> 
>> On Wed, 21 Jan 2009, Jörg-Volker Peetz wrote:
>>
>>> other candidates in this category are, IMHO,
>>>
>>> | QUANTUMESPRESSO | http://www.quantum-espresso.org/
>>> Integrated suite of computer codes for electronic-structure calculations and
>>> materials modeling at the nanoscale. It is based on density-functional theory,
>>> plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
>>>
>>> PWscf               http://www.pwscf.org/
>>> Computer code for electronic-structure calculations within Density-Functional
>>> Theory and Density-Functional Perturbation Theory, using pseudopotentials and a
>>> plane-wave basis set.
>>>
>>> CP2K                http://cp2k.berlios.de/
>>> Perform atomistic and molecular simulations of solid state, liquid, molecular
>>> and biological systems. It provides a general framework for different methods
>>> such as e.g. density functional theory (DFT) using a mixed Gaussian and plane
>>> waves approach (GPW), and classical pair and many-body potentials.
>> So do you think that we should start with a "simulation" task in Debian
>> Science.  
> 
> I suspect "simulation" is too generic. The packages you list perfom
> abinitio quantum mechanics to determine structure[1]
> 
<snip>

I support this point of view. "Simulation", IMO, also comprises packages like
gerris, FeeFem++, or other CAE-programs. It is a classification lateral to the
scientific fields chemistry, engineering, mathematics, physics, etc.
-- 
Regards,
Jörg-Volker.