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.
Polarizable Force Fields
Our group develops molecular mechanical force fields that incorporate the effects of induced polarization within the Drude oscillator model.
CHARMM Stream File: h2s.pdf
Riahi, S., Rowley, C.N. A Drude Polarizable Force Field for Liquid Hydrogen Sulfide. J. Phys. Chem. B 117 (17), 5222–5229, 2013
Riahi, S., Rowley, C.N. Solvation of Hydrogen Sulfide in Liquid Water and at the Water/Vapor Interface Using a Polarizable Force Field J. Phys. Chem. B, 118 (5), 1373–1380, 2014
Generalized Langevin Methods
ACFCalculator calculates diffusion coefficients from times series files files from solutions to the Generalized Langevin Equation.