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