quantummechanicsmolecularmechanics
Quantum mechanics molecular mechanics, often abbreviated as QM/MM, is a hybrid computational method used to study molecular systems. It combines the accuracy of quantum mechanical (QM) methods for describing the electronic structure of a small, critical region of a system with the computational efficiency of molecular mechanics (MM) for the surrounding environment. This approach is particularly useful for studying large or complex molecules where a full QM treatment would be prohibitively expensive.
In a typical QM/MM calculation, a system is divided into two parts: the QM region and the
The QM and MM regions are coupled together, allowing for the transfer of information between them. This