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First steps

  • Installing WEASEL
  • Hello Water! Your first WEASEL calculation.
  • Summary file
  • Workflows
  • Settings
  • Command line keywords
  • Full keyword list
  • Parallel calculations
  • Detailed installation instructions
  • Restarting calculations

Properties

  • Visualizing electrons
  • Implicit Solvation
  • Explicit Solvation
  • Host-Guest Docking
  • Scans
  • Interaction energies
  • Host-Guest interaction
  • Conformational searches
  • Optimal Binding Workflow
  • Chemical searches
  • Ion Mobility Collision Cross Sections

Reactivity

  • Reactivity workflow
  • Fukui function

Spectroscopy

  • NMR spectroscopy
  • IR spectroscopy
  • Raman spectroscopy
  • UV/Vis and CD spectroscopy
WEASEL tutorials
  • Search

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