MOLECULE SIMULATION METHOD AND DEVICE

摘要

There is provided a molecule simulation method for dividing a molecule or a part of molecule to be simulated into a QM space and an MM space and applying a non-empirical molecule orbital method to the QM space and a method based on an empirical potential to the MM space. The molecule simulation method includes a step for acquiring structure data on the molecule or part of molecule to be simulated from a storage section and dividing it into the QM space and the MM space and a step for replacing a part of all energy-expressing equation in the non-empirical molecular orbital method concerning the QM space with an empirical potential.