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MOLECULAR MODELING Research group at the Faculty of Sciences, University of Novi Sad

Even better than computer games :)

What is molecular modeling

So, what is molecular modeling? It depends to whom we direct this question. If you are speaking with chemist it is high probability that he or she will related it with computational chemistry or quantum chemistry or theoretical chemistry. If you talk with physicist then you will probably receive an answer that it is a computational physics.

In the reality it doesn’t really matter whether you call it quantum chemistry or computational physics.

The essence is that in molecular modeling you practically gather all of your knowledge of physics, chemistry and computer technology to investigate molecules, clusters, surfaces or periodic structures.

Indeed, if you are using molecular modeling to investigate interaction between molecules or molecule reactivity than you are probably a chemist. On the other side if you are dealing with periodic structures and quantities typical for crystals than you are probably a physicist. But the fact is that software packages and computer codes for molecular modeling became so sophisticated that both physical and chemical aspects of investigation are available for scientists no matter what their education is.  

Applying molecular modeling techniques one is able to explore how molecules interact with other molecules, surfaces or periodic structures. It is possible to investigate the adsorption properties of some structures or biological aspects of some novel drugs. This approach enables scientists to carefully plan their experiments and to design novel materials. In the very beginning this area was “reserved” practically just for those scientists who had very high programing skills and very good knowledge of physics and chemistry. Thanks to the rapid scientific and technological development both computers and software packages became so powerful, enabling practically everybody to investigate the matter at molecular level with their standard desktop computers.

In the left part of this page you can see the list of some software packages and useful software tools that are available for molecular modeling. Also, follow the links below the list to see what kind of hardware you would like to have :)


Amsterdam Density Functional

Molecular Modeling Suite (ADF)

Atomistix Toolkit (ATK)



Gaussian 09

Mopac 2012


Quantum Espresso

Schrodinger Material Suite (Jaguar, Desmond, Canvas, Macro Model and Maestro included)

Also check out these very useful tools:






Software tools:

HP Z Workstations

Dell Workstations

Nvidia GPU Tesla

and definitely pay attention to Beowulf clusters

Hardware tools: