TBI-Preprint 05-01-001
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Titel:
The ToyChem Package: A Computational Toolkit Implementing a Realistic Artificial Chemistry Model
Author(s):
Gil Benkö,
Christoph Flamm,
Peter F. Stadler
Submitted to:
Math/Chem/Comp 2005
Abstract:
Most models of artificial chemistries are far away from the
"look-and-feel" of a real-world chemistry. Usually, abstract algebraic
entities are used that do not lend themselves to a natural definition of
reaction enthalpies or to the incorporation of the crucial conservation
properties of mass and atom types. In this short contribution we describe
an improved version of an artificial chemistry model that stays close
enough to a quantum-chemical description to be recognizable as an
approximation to organic chemistry while at the same time allowing for a
computationally efficient implementation that makes large-scale simulation
feasible. Molecules are represented by their molecular graphs whose energy
is defined via a simplified Extended Hückel Theory approach based on
the orbital graphs. The model is implemented as an Ansi C++
library, as a stand alone executable, and as a simple web-server. The
software is distributed free of charge under the
Keywords:
molecular graphs,
extended Hückel MO theory,
chemistry toy model,
artificial chemistry,
software package
Alternative Numbers:
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Last modified: 2005-01-13 19:30:30 xtof