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Development of an efficient and general QM/MM approach

Nicolas Ferré, Nina Fischer, Roland Lindh, David van der Spoel, Michael Stenrup

The QM/MM family of methods is based on the idea that large molecular systems can be divided into an electronically "active" region, which must be treated quantum mechanically, and a surrounding region, which may be treated classically. In this way, electronic processes such as chemical reactions and light absorption can be modelled even when the number of atoms is considerable. The aim of the present project is to implement a QM/MM interface between the GROMACS software suite (used for the MM part) and the Molcas program (used for the QM part). Due to the particular designs of these programs, the present QM/MM approach is expected to be both efficient and capable of treating very general electronic structure problems.