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Computational Needs and Resources in Crystallography Proceedings of a Symposium, Albuquerque, New Mexico, April 8, 1972. (1973) / Chapter Skim
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Summary
Pages 3-8

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From page 3...
... Those crystallographers heavily engaged in structure determination spend about 80% of their computer time on refinement of structural models. The computing cost per structure varies too greatly to be a meaningful figure for planning purposes; costs in Hamilton's survey reported at this symposium range from less than $1,000 to more than $100,000, the differences being attributable to the number of structural parameters being refined and this number, in turn, being dependent both on the number of atoms in the unit cell and on the detail in which the refinement was to be carried out.
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From page 4...
... The need for larger capacity is particularly evident when it is noted that the magnitude of the calculation goes up as N^, where N is the number of parameters. The parallel vector processing machines now coming into operation may have a significant impact on this problem.
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From page 5...
... regional or national crystallographic computing centers addressable from remote terminals or (ii) regional or national computer-communication networks accommodating heirarchical computing attuned to crystallographic needs.
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From page 6...
... Such a discipline-oriented facility could be expected to optimize its program holdings and service capabilities for that particular discipline. Although these two types of remotely usable computing services differ considerably in their desirability for various crystallographic computing purposes, some advantages and disadvantages applicable to both were brought forth in the symposium.
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From page 7...
... Third, the symposium group's demonstrated interest in, and apparently positive attitude toward, the potentialities of networks and regional centers for crystallographic computing lead to the inferred recommendation that the possibilities be seriously investigated by some competent group. This competent group should be appropriately related to organized crystallography and should be funded as necessary to carry out substantive investigation of all factors involved, including attitudes and preferences of the crystallographic community, of which the members of this symposium were not necessarily a representative sample.
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Key Terms

  • structural models
  • computing center
  • remote terminals
  • regional computing
  • computing services

  • regional center
  • graphic displays
  • computer centers
  • basic cost
  • solid state

  • biological function
  • fundamental understanding
  • interactive mode
  • graphic computing
  • crystallographic data

  • heirarchical computing
  • usable computing
  • computing cost
  • computing centers
  • national computing

  • various crystallographic
  • computing lead
  • computing attuned
  • computing costs
  • computing capacity

  • computing purposes
  • regional computer
  • crystallographic laboratories
  • crystallographic community
  • increasing computer


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