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Computational Needs and Resources in Crystallography Proceedings of a Symposium Albuquerque, New Mexico April 8, 197 2 Division of Chemistry and Chemical Technology National Research Council with support from the National Science Foundation Contract No. NSF-C310, Task Order No. 233 NAS-NAE APR 181973 NATIONAL ACADEMY OF SCIENCES Washington, D.C. 1973 [BRARY

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National Research Council Division of Chemistry and Chemical Technology Chairman: Cheves Walling, University of Utah Past Chairman: Virgil C. Boekelheide, University of Oregon Executive Secretary: Martin A. Paul Symposium Planning Walter C. Hamilton, Brookhaven National Laboratory, Chairman R.B.K. Dewar, Illinois Institute of Technology Allen C. Larson, Los Alamos National Laboratory R.A. Young, Georgia Institute of Technology NOTICE The study reported herein was undertaken under the aegis of the National Research Council of the National Academy of Sciences with the express approval of the Governing Board of the NRC. Such approval in- dicated that the Board considered the problem to be of national sig- nificance, that elucidation of the problem required scientific or tech- nical competence, and that the resources of the NRC were particularly suitable to the conduct of the project. The institutional responsibil- ities of the NRC were then discharged in the following manner: The members of the study were selected for their individual schol- arly competence and judgment with due consideration for the balance and breadth of disciplines. Responsibility for all aspects of this report rests with the study group, to whom sincere appreciation is hereby ex- pressed. Although the reports of NRC studies are not submitted for approval to the Academy membership nor to the Council of the Academy, each report is reviewed according to procedures established and monitored by the Aca- demy's Report Review Committee. Such reviews are intended to determine inter alia, whether the major questions and relevant points of view have been addressed and whether the reported findings, conclusions, and rec- ommendations arose from the available data and information. Distribu- tion of the report is approved, by the President, only after satis- factory completion of this review process. Order from National feshncjl Informaiion oern'ce, Sprii.-.ieid, Va. 22151 Ord;r No.

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IN MEMORIAM Walter Clark Hamilton February 16, 1931 - January 23, 1973

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CONTENTS Page Preface 1 Summary 3 Introductory Remarks: Walter C. Hamilton 9 Session I. What are the Needs of Crystallographers? 17 Session Chairman: Philip Coppens Computing Needs of the Structural Chemist James A. Ibers 18 Crystallographic Computing in a Small Institution without Large Inhouse Computers Helen M. Herman 28 Computing Needs of Protein Crystallographers Keith D. Watenpaugh 37 Session II. What New Developments are in the Wind? 47 Session Chairman: William R. Busing New Computational Techniques, Particularly for Refinement Carroll K. Johnson 48 New Computer Needs for Direct Methods David Sayre 58 The Role of the Minicomputer in the Crystallography Laboratory Robert A. Sparks 66 Session III. What are the Funding Agencies Doing, and What are Their Plans for the Future? 77 Session Chairman: Allan Zalkin Computing and .Crystallography: The National Science Foundation and the National Academy of Sciences - National Research Council Peter G. Lykos 78 The National Institutes of Health and Computational Needs and Resources in Crystallography Michael A. Oxman 82

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CONTENTS (continued) Page Computational Support by the Atomic Energy Commission James F. Wagner 87 Session IV. Computing Centers and Networks 97 Session Chariman: S.C. Abrahams Some Experiences with Crystallographic Computing Systems James M. Stewart 98 Interactive Graphics and Remote Computing Edgar F. Meyer 105 Some Thoughts on the Role of Hierarchical Computing and National Networks in Protein Crystallography Steven T. Freer and Nguyen-huu Xuong 109 Session V. Summing Up: Robert B.K. Dewar, Allen C. Larson, R.A. Young ll9 Appendices 1. Questionnaire sent to ACA members 133 2. List of participants 134 ii