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Institute of Solid State Physics

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Molecular Packing Determination on Basis of Molecular Dynamics Simulations       >> more >>

The prediction of crystal structures of molecular material is an important topic in modern pharmaceutical research. Here we test a software package which uses the geometry of the crystallographic unit cell as well as the molecular geometry as input parameter to determine the molecular packing. A couple of examples will be taken from known crystal structures to test the algorithm of molecular packing determination by Molecular Dynamics simulations.

CONTACT: Roland Resel (roland.resel@tugraz.at)