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Appendix 1 QUESTIONNAIRE. Please return before 1 March to Walter C. Hamilton Chemistry Department Brookhaven National Laboratory Upton, New York 11973 To Assist in the preparation of background material for the Symposium on Computing Needs and Resources in Crystallography, the organizers would be especially grateful if each member of the ACA (only one spokesman for each group) would complete and return this questionnaire at his earliest convenience. 1) Is your work primarily ( ) structure determination ( ) other (please specify) If structure determination, are the structures generally ( ) small ( ) medium ( ) large? 2) What model computer do you use for most of your crystallographic computations? If none, so state. 3) What is your real computing cost per year? $_ a) How much of this is from individual federal grants? $ b) How much from other grants? $_ c) How much is subsidized by your institution? $ 4) Please estimate the proportion of your computing costs devoted to a) Collection & preliminary processing of data % b) Direct methods, Patterson methods % c) Refinement % d) Other (please specify) % 5) How much do you expect your computer usage to increase a) By 1977 % b) By 1982 % 6) What is the computing cost of an average structure determination (if any) in your laboratory? $ 7) Have you-ever Yes No a) Carried out computations from a remote terminal? b) Made extensive use of computers not in your own institution? c) Used the ACA or lUCr program lists? 8) Do you feel that limitations on the quality or quantity of the computing available to you affect your work ( ) seriously ( ) moderately ( ) Slightly? 133
Hamilton: Is there a consensus here that the crystallographic community is interested in exploring seriously the possibilities of crystallo- graphic computing networks and centers, and that this message should be carried to the group that is studying the theoretical chemistry center? It seems to me it would be a good idea if the ACA Computing Committee also were to discuss this matter. Larson: The ACA Computing Committee plan in their report to make a strong suggestion that people submit programs to the Quantum Chemistry Program Exchange. Hamilton: I was suggesting that the ACA Committee might give a few hours of good discussion to the topics we've raised today, perhaps to see whether the ACA wishes to stimulate any positive action on the part of the funding agencies. Any final comment? Fritchie: One problem that was mentioned fairly early has been somewhat neglected in our discussion. That is the human problem of maintain- ing a service attitude in such a center. The advantage of competi- tion from several equivalent centers has enormous potential, and I think this point should be considered carefully by any study group. Calvert: I would not like a consensus to go forward on the basis of one particular area of interest. As a society we should be care- ful to remember that a large number of crystallographers are in- terested in small or medium-sized molecules. The special problems peculiar to very large molecules might better be discussed sep- arately. It is possible that small structures can continue to be done simply and cheaply by existing techniques. Hamilton: I would agree with that. I certainly wish to thank all of the people who have participated, the principal speakers and members of the audience as well. The symposium is adjourned. 132
