Project Summary

Although the workshops described in these pages are not presently operational due to the phase-out of the NSF program that originally supported them, the materials generated during the workshops have been left here for general use, in the spirit that the NSF intended. We are very grateful that the NSF gave us the opportunity to run these workshops, and hope that you find the materials herein as useful as we feel the original participants found them.

The NERMMWs are workshops on computational chemistry. They have been funded by the federal government with the purpose of training college faculty in the Northeastern USA to be able to use computational chemistry methodology in an educational setting. The grants supporting the NERMMWs allow participants to attend the workshops for free during the 3 1/2 days of the curriculum, with only travel costs being borne by the attendees. Educators from resource-poor institutions are provided a stipend of $150. Women and minority candidates are encouraged to apply.

The workshops are kept small (10-15 participants) in order to maximize interaction with the instructors. The curriculum is intensive -- with morning, afternoon, and evening sessions -- but friendly and conversational. Various sessions are compromised of lectures concerning background, structured laboratory computations that demonstrate lecture precepts, and free-format periods with a variety of suggested activities that aim to let participants move at their own paces and try any of a variety of types of software and hardware. Hands-on instruction is maximized on a variety of modern computational hardware available through the UMass-Amherst Chemistry Department Chemistry Resource Center -- hardware used includes Pentium class PCs, Power PCs, and Silicon Graphics Indy workstations. All participants are able to work at their own computers, but in a shared laboratory atmosphere intended to encourage everyone to learn from the questions of each. Very little previous experience is expected for participants -- a working knowledge of Windows or MacOS is sufficient to allow one to proceed quickly from theory to practice. In addition, regional companies which market and make use of computational chemical methods have supported the NERMMWs, and even contributed to discussions and demonstrations therein.

The participant who has completed the NERMMW curriculum will have accomplished the following goals.

• Gained experience in use of PC, Macintosh, and SGI-Irix computer operating environments.
• Gained a "back-of-the-envelope", practical background in computational chemical methodology that is sufficient to allow appropriate choices of methodology for particular problems (e.g., what works for radicals, how can one predict IR spectra, etc.)
• Tested and gained some experience with several of the most common graphical interface driven computational chemistry software packages, in order to experience the similarities and differences in approaches among these.
• Met with industry representatives from companies marketing a number of the tested software packages, in order to make useful business contacts and to gain information useful for making eventual selections of software in course and research curricula.
• Participated in discussions aimed at discussing strategies for formulating, funding, and implementing programmes in computational chemistry that are appropriate for various levels of student expertise and university resources. In particular, NERMMW holds a one-day "reprise" colloquium in the January following each June workshop, with the goal of allowing participants from all past NERMMs to share information about successes, problems, and strategems for utilizing computational chemistry.
• Made contact with the NERMMW region-wide group of people with common interest in making appropriate use of computational chemistry for educational purposes, in part through use of this WWW page. This includes learning about resources to distribute and disply exercies and computational results in a manner that maximizes impact and information-transmission to the viewer.

The workshops will be held in 1996, 1997 and 1998, one per year. For futher information, click on Future NERMMWs.