NMR - Overview

• Visualize NMR calculations done on T3E

• Compare with experimental and theoretical expectations

• Data involved:

  • Original atomic positions and implied bonds (input)
  • Scalar data representing electron density/orbitals (output)
  • Vector data representing electromagnetic fields (output)

• Data is periodic

• Too much data to draw on the screen at one time

• The user needs to be able to look at specific data (e.g. slice through the data in a given way)

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