Institute for Computational Molecular Science | College of Science & Technology

Our group applies principles from quantum mechanics and statistical thermodynamics to model molecular phenomena with computer simulations.

We use or adapt existing software to perform ab initio electronic structure calculations, all-atom and coarse grained classical molecular dynamics and Car-Parrinello and Born-Oppenheimer ab initio molecular dynamics simulations.

We also develop new techniques and program code for new hardware like GPGPUs and multi-core CPUs and specific complex problems, for example to enhance sampling of rare events, and develop parameters for realistic coarse grain modeling of meso-scale biophysical applications.

Our simulations help interpret experimental results and gain understanding from a microscopic perspective. Thus we are collaborating with researchers from several multi-disciplinary research efforts.

Latest Updates

01/2011:
The ICMS has been portrayed in the Temple Review, a magazine published by Temple University. The article is available online.
08/2010:
ICMS member Dr. Grace Brannigan was recently interviewed by Anesthesiology News about her work on molecular level mechanism of anesthetics. The article based on the interview is now available online (free registration required). Details of the findings mentioned in the interview have also been published in the Proceedings of the National Academy of Sciences USA.
08/2010:
The Temple/ICMS team finished first place in the Student Programming Competition during the Teragrid 2010 conference Aug. 2-5 2010 in Pittsburgh, PA.
07/2010:
Our group member B.L. Bhargava has won the Longuet-Higgins Young Authors Prize for the year 2010 awarded by the editors of the journal Molecular Physics with his publication Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics.
04/2010:
The ICMS now hosts the official public svn repository of the LAMMPS MD code. The repository is also available through a git gateway and can be browsed online.

Older News items are archived here.