CSL Announces Expansion of Pauling Computer Lab for Quantum Chemistry and Molecular Visualization

The Pauling Computer Lab for Quantum Chemistry and Molecular Visualization in room 210 of Wishnick Hall was recently expanded to support lab-based instruction of up to 24 students plus one professor in hands-on quantum mechanical calculations of molecular structure, dynamics, thermodynamics, and other properties, College of Science and Letters Associate Dean for Research Grant Bunker announced. An unusual feature to the expanded lab is each station supports 3D stereo visualization of complex molecules, molecular orbitals, and other properties. When the facility is not used for computational labs, the computers are harnessed to work together in parallel on research computations, using the same methods that are employed at supercomputer centers.

The Pauling Lab, named after quantum chemist and two-time Nobel Prize winner Linus Pauling, is used primarily by chemical, biochemical, and chemical engineering undergraduate students, as well as chemistry and biology graduate students. Students using the lab for Ph.D. research include James McNeely, Ph.D. candidate in chemistry and system manager, who computationally predicts magnetic properties of the transition metal complexes that he synthesizes. He also is collaborating with Omid Ahmadi, adjunct professor of physics, to parallelize a computer program for self-consistently solving the Eliashberg equations, which describe superconductivity. Other students using the cluster for research are Matthew Weimer, Ph.D. candidate in chemistry, who uses the lab to predict nucleophilicity of organometallics; and Paul Reinfelds, Ph.D. candidate in biology, who uses it to perform annealed molecular dynamics simulations.

For maximum flexibility users have the choice between booting into Mac OS X 10.7, Windows 7, or Ubuntu Linux (using virtualization software). A wide variety of software for quantum chemistry and data analysis (e.g., Mathematica 8) and software development is installed. The compact computers are Mac Minis, with 2.5 GHz Intel Core 2 duo or 2.7 GHz Core I7 processors, 4 GB RAM, 320GB or 500 GB hard disks, which are linked by gigabit ethernet and 802.11n wifi. The lab provides shared user authentication, file storage, and printing; a computer projector and screen are available for use by instructors. The system is flexible, cost-effective, compact, and energy-efficient: no upgrades to electric power distribution, air conditioning, or furnishings were required. The system is remotely administered and monitored.

A web site for lab software documentation and scheduling is under development. IIT faculty and students who wish to use the lab should contact James McNeely at jmcneel1@iit.edu; for further information contact Bunker at bunker@iit.edu.