Establishing a new QM/MM design principle based on electronic-state responses
A research team has proposed a new design principle for QM/MM (quantum mechanics/molecular mechanics) simulations. The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes, addressing a long-standing challenge in multiscale molecul...
Image: Phys.org
A research team has proposed a new design principle for QM/MM (quantum mechanics/molecular mechanics) simulations. The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes, addressing a long-standing challenge in multiscale molecular simulations.
Originally published at Phys.org
