QMMM

Hybrid Quantum Mechanics/Molecular Mechanics

In QM/MM, part of the system is treated using quantum mechanical (QM) calculations (very time-consuming), while the remainder of the system is treated by using standard molecular mechanics (MM) force fields.  GROMACS provides QM/MM capabilities by interfacing with external QM software.

Resources

• QM/MM in GROMACS - documentation and source code of the GROMACS' QM/MM interface.
• GROMACS-CPMD QM/MM.
• Hybrid QM/MM simulations with GROMACS, QM/MM application (slides, videos) - (Gerrit Groenhof).
• Optimization of product, reactant and transition state geometries in vacuo, using Linear Transit in GROMACS