James C. Howard

jhoward@mtsu.edu

Earl Pearson

Chemistry

N/A

DSB 202

Replacement of Existing Technology

The lab computers are now three years old and beginning to have age-related problems (three monitors, three CPU fans, four power supplies, three floppy drives, three mice, and two keyboards replaced. One motherboard is questionable). If this proposal is approved this year, they will be four years old before being replaced. Considering the heavy use they have had and continue to have, they have served us well despite costing only $990.00 for each system. They were state-of-the-art clones at the time of purchase but need to be upgraded. The request is to get 14 of the best computer systems $25,000 can buy at the time the P.O. is submitted. Please see the Project Discription for the high CPU speed justification

Chemistry Department Computer Lab Upgrade. Purpose: Replace ten Windows (200 MHz Pentium MMX) and four MacOS (200 MHz PowerPC 603ev) computer systems with 14 Pentium III (900 MHz or better) computer systems. Because of recent advances in computer technology and software development, molecular modeling and computational chemistry have become increasingly popular tools for chemical studies. Two Origin 200 servers, nine SGI O2 workstations, and appropriate software have been purchased using funding from an NSF-ILI grant and an MTSU TAF grant. The servers can be accessed using the 14 PCs in the lab to launch some of the computational software. The need for significantly more powerful PCs is based on several ongoing and planned computational projects requiring results using the memory intensive Gaussian computational software packages we have, and which we can get only for Windows computers (TBR not signing the Unix version license is a sore point). We can convert our CAChe and Spartan licenses from MacOS to Windows at no cost. Currently, two to three computers get "tied up" for two to three days when a high level Gaussian computation is being done. This reduces the number of computers available for use during, for example, an Organic lab in which molecular modeling of functional groups is being studied. With the requested new computers (256 MB RAM), Gaussian computations can be done in 128 MB of memory leaving enough for other programs (e.g., Spartan) to run simultaneously. Also, more students can be exposed to the use of Gaussian for simple molecules, not merely CAChe and Spartan. This is because small molecule computations using the requested PCs can be done in a short enough period of time to be completed in a standard laboratory period. Most upper-division chemistry courses, as well as sophomore Quantitative Analysis have some assignments requiring use of the computer lab (about 170 students/semester). Also, all undergraduates involved in research (11 this semester) and graduate students (~20) use this computer lab to analyze data and write reports or theses.