Command line utilities giving you access to Cresset's XED force field

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XED uses off atom charges on electronegative atoms to give a more accurate representation of the charge density surrounding an atom, resulting in an improved description of molecular interactions


XedeX is a force field conformation explorer that uses our unique XED force field. Optimized to produce a diversity of energy minimized ligand conformations in a small number of conformations, XedeX performance is exceptional in reproducing the ligand bioactive conformation in 100 conformations in the majority of drug-like ligands.

  • Diverse conformation populations
  • Energetically accessible and realistic conformation populations
  • Excellent control over your conformation generation experimentsConformations that are fully minimized in the XED force field.


XedMin enables ligand minimization with the XED force field.

  • Accurate, experimentally validated intermolecular interactions
  • Correct minimization of pi-pi interactions
  • Correct prediction of cation-pi interactions
  • Anisotropic charges and polarizability
  • Improved molecular electrostatics.

Licensing XedTools

Try XedTools on your project

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