Chris Walker wrote: > Andreas Tille <[email protected]> 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. -- To UNSUBSCRIBE, email to [email protected] with a subject of "unsubscribe". Trouble? Contact [email protected]
