Global Cluster Structure Optimization for Arbitrary Mixtures of Flexible Molecules. A Multiscaling, Object-Oriented Approach.

Johannes Manfred Dieterich (1) , Bernd Hartke (2)

1 Institute for Physical Chemistry
2 Institute for Physical Chemistry

In practical applications, global cluster structure optimization has so far been limited largely to homogeneous clusters of atoms or small molecules, with little or no choice in the calculation of interparticle forces. We eliminate these limitations by presenting a new program suite OGOLEM that is universal by design, both in cluster composition (including arbitrarily heterogeneous clusters of complicated molecules) and in its interfaces to force calculation backends. This is demonstrated by exemplary applications in two novel fields: strongly heterogeneous Lennard-Jones clusters (ternary, quaternary, quinary), and mixed clusters of the aminoglycoside Kanamycin A with sodium cations.

Mots clés: Physical Sciences

Johannes Manfred Dieterich, Bernd Hartke. Global Cluster Structure Optimization for Arbitrary Mixtures of Flexible Molecules. A Multiscaling, Object-Oriented Approach.. Molecular Physics, 2010, 108 (03-04), pp.279-291. ⟨10.1080/00268970903446756⟩. ⟨hal-00580687⟩