What is it about?

A novel Hamiltonian and formalism is presented, enabling adaptive partitioning of a molecular mechanics or qm/mm system. The formalism can be integrated into any quantum chemistry software without much effort, as it requires only a superposition of implemented forces.

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Why is it important?

It features a novel view on the adaptive partitioning problem which only requires superposition of well defined forces.


It can be implemented into any quantum chemistry software without much effort and can be adapted straight forward to other partitioning problems within molecular mechanics.

Jim Bachmann
Westfalische Wilhelms-Universitat Munster

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This page is a summary of: Adaptive partitioning molecular dynamics using an extended Hamiltonian approach, The Journal of Chemical Physics, October 2021, American Institute of Physics,
DOI: 10.1063/5.0059206.
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