Parametrization of combined quantum mechanical and molecular mechanical methods: bond-tuned link atoms

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM−MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM−MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

Original languageEnglish (US)
Article number1309
Issue number6
StatePublished - 2018

Bibliographical note

Publisher Copyright:
© 2018 by the authors.


  • Electrostatics
  • Molecular modeling
  • Multiscale modeling
  • QM/MM


Dive into the research topics of 'Parametrization of combined quantum mechanical and molecular mechanical methods: bond-tuned link atoms '. Together they form a unique fingerprint.

Cite this