Gromacs/CPMD QM/MM Calculations

As of version 3.3 the Gromacs[133] classical MD code contains a generic API for QM/MM calculations. So far this API has been used to QM/MM interfaces for GAMESS, Gaussian, and ...CPMD. Unlike in the Gromos/CPMD QM/MM interface code (see above) the main MD driver is in the classical code. The Gromacs/CPMD interface code is based on the EGO/CPMD interface and was developed by Pradip Kumar Biswas in the group of Valentin Gogonea at Cleveland State University. For additional information and downloads see http://http://www.tougaloo.edu/research/qmmm, and the respective publication [4].