Our group uses and contributes to a wide range of software packages for research in physics and chemistry, including:

  • ONETEP: linear-scaling density functional theory;
  • MCPRO: statistical mechanics of proteins in solution;
  • Open Force Field Initiative: an open approach to better force fields;
  • Sire: molecular simulation framework;
  • TOSCAM: dynamical mean field theory package.

Software developed in our research group:

For a complete and up-to-date list, see our group Github page.

QUBEKit enables the automated derivation of molecular mechanics force field parameters directly from quantum mechanics. Incorporated techniques include atoms-in-molecule analysis for charge, Lennard-Jones and virtual site parameters, the modified Seminario method for bond and angle parameters, and automated torsional scans for dihedral parameters. QUBEKit is available on github. Lead developers: Josh Horton, Chris Ringrose.


Software for the automated derivation of harmonic bond and angle force constants for molecular mechanics force fields is available on github.

Author: Alice Allen (University of Cambridge)

Allen AEA, Payne MC, Cole DJ. Journal of Chemical Theory and Computation 2018, 14(1), 274-281