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PREFACE On April 8, 1972 a symposium was held on the topic "Computational Needs and Resources in Crystallography". This symposium, sponsored by the Division of Chemistry and Chemical Technology of the National Aca- demy of Sciences - National Research Council, was arranged to follow immediately the Winter Meeting of the American Crystallographic Assoc- iation and was attended by 1ll participants, most of them from that meeting (see Appendix 2). Financial support was provided by the Chem- istry Section of the National Science Foundation under Contract No. NSF-C310 Task Order No. 233. The aims of the symposium were similar to those of the conference on "Computational Support for Theoretical Chem- istry" sponsored by the Division's Committee on Computers in Chemistry in Bethesda, Maryland, May 8-9, 1970, also with support from the Chemis- try Section of the National Science Foundation. The motivation was spelled out in the call to the symposium as follows: Crystallographers are among the major users of computers in chemistry and physics; they have also had a long history of innovative uses of computers, both in computation and in on-line control of experiments. In view of the continually expanding number of scientists engaged in structural crystallography, the increasing amount of computer usage by these scientists, and the realization of shrinking research budgets, the time seems ripe to bring together a group of crystal- lographers and representatives of the federal funding agencies to explore together questions such as the following: 1. What are the computing needs of crystallographers, now and during the next decade? Are these needs being adequately met? 2. Are there new hardware, software, and theoretical crystal- lographic developments that may induce marked changes in com- putational methods? 3. Are the present methods of funding and operation of computer centers working to everyone's satisfaction? 4. Are there substantial benefits to be derived from the establishment of regional computer centers or computer networks for large-scale or special-purpose computations? Should a task force be commissioned to explore such possi- bilities in depth? The answers to all these questions will surely not be completed in a one-day session. It is hoped however that the presentations of the invited speakers and the open discussion will result in clear statements of the present position and the spectrum of existing opinion, and will sharply define those questions that may form the
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basis for action by the relevant part of the scientific community. The symposium did not have as its outcome any formal recommendations, per se, though some consensus can be inferred on various points. It did reflect accurately the viewpoints of a fair cross-section of the crystallo- graphic community, both in the prepared lectures and in the spontaneous discussion. A transcript of this discussion is included here, along with manuscripts of the prepared talks. The discussion has received a minimum amount of editing from the participants and the editors, and gives a flavor of the current state of thinking of crystallographers concerning their com- puting activities. The sponsors of the symposium hope this document will be useful to all concerned with the support of scientific computing, as an example of where computation stands today in one segment of physical science. (This preface was prepared by Walter C. Hamilton, who organized and gave direction to the Symposium. The following summary was drafted at Dr. Hamilton's request by R. A. Young.)