ABCluster

Please visit our NEW WEBSITE for ABCluster!

What can ABCluster do?

Briefly, ABCluster searches the global as well as the local minima of atomic and molecular clusters.

ABCluster is a software developed by Jun Zhang to perform the global optimization of atomic and molecular clusters with the so-called "atificial bee colony" (ABC) algorithm (Wikipedia). ABC is an unbiased, population-based, swarm-intelligence global optimization algorithm. The software searches the global minimum of a cluster by mimicing the foraging behavior of honey bee colonies. Don't worry if you are not familiar with it, since ABCluster is a black-box software, you can perform a global optimization readily without any knowledge about heuristic algorithms. Therefore you can completely focus on the chemical problem!

Is ABCluster easy to use?

ABCluster is very user-friendly. You can perform a global optimization of a complex cluster by typing a few commands. The initial structure can be generated by ABCluster thus the you even do not need to open a molecular visualization software before the optimization! It can also work with any quantum chemistry programs, like Gaussian or ORCA.

Where can I get and learn ABCluster?

You can get it freely from Download with a manual.

Where can I get the force field parameters?

You can get some parameters from Download and Resources. It will be in continuous up-dating.

Developing ABCluster!

I have tried my best to optimize the algorithms and made ABCluster support more types of clusters. If you have any ideas of improving the algorithms or want to use ABCluster to optimize some special-designed clusters, please contact Jun Zhang.

What clusters can ABCluster treat?

ABCluster can treat various kinds of atomic and molecular clusters. Some examples can be found from Gallery!

  • Coulomb-Born-Mayer clusters, e.g. ionic crystals;
  • Lennard-Jones clusters;
  • Coulomb-Lennard-Jones clusters;
  • Morse clusters, e.g. reaction model;
  • Coulomb-Morse-Repulsion clusters, e.g. oxides, silicates, silica-based glasses;
  • Z clusters, e.g. glass formation;
  • Girifalco clusters, e.g. fullerene cluster;
  • Gupta clusters, e.g. metal and alloy clusters;
  • Sutton-Chen clusters, e.g. metal and alloy clusters;
  • Microsolvation clusters, e.g. (H2O)17, K+(H2O)20, Cl-(CH3OH)15;
  • Nonpolar clusters, e.g. (CO2)20, (C6H6)6(C6H12)6;
  • Biological molecular clusters, e.g. (Ala)10, ATTAAT;
  • And any molecular combinations!
  • And with any computational chemistry programs!

What molecules canNOT ABCluster treat?

When you see a molecule like palytoxin (Wikipedia), you may want to know its global minimum. Unfortunately, the current version of ABCluster canNOT (or is not suitable) do this. In fact, it is more like a conformation search problem.