PPT Slide

GSAS: Some Relevant Background

• by Bob von Dreele and Alan Larsen

• Menu based control

• Available for Windows / DOS / Linux / SGI

• Separate GUI by Brian Toby (EXPGUI)

• Combined X-ray / Neutron / Single Crystal / Powder Diffraction

• Integrated Fourier map generation and viewing

• Restraints
  • Bond angle
  • Bond length
  • Planar
  • Total Chemistry / charge balance
  • Chiral volume
  • Phi/psi group
  • Torsion angle

• Manual Marquadt damping

• Atom shift limits

• Lots of other features

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