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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.

Polarizable Force Fields

Our group develops molecular mechanical force fields that incorporate the effects of induced polarization within the Drude oscillator model.

Hydrogen Sulfide:

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

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Generalized Langevin Methods

ACFCalculator calculates diffusion coefficients from times series files files from solutions to the Generalized Langevin Equation.

 

Our group distributes our code and input files on GitHub.