QM/MM Methods

Our group develops the QM/MM interface between CHARMM and TURBOMOLE. Researchers who are interested in using CHARMM–TURBOMOLE should obtain licenses for CHARMM and TURBOMOLE. The QM/MM interface is distributed as part CHARMM. Instructions for compiling and using CHARMM–TURBOMOLE are available here. The capabilities of CHARMM–TURBOMOLE are described in this paper:

Riahi, S., Rowley C.N. The CHARMM–TURBOMOLE Interface for Efficient and Accurate QM/MM Molecular Dynamics, Free Energies, and Excited State Properties. J. Comput. Chem. 2014, DOI: 10.1002/jcc.23716 [PDF preprint]

Researchers who use CHARMM–TURBOMOLE should cite this paper in their work.

Example input scripts and data files for CHARMM–TURBOMOLE calculations can be downloaded from our GitHub repository.