A1 Journal article (refereed)
New QM/MM implementation of the DFTB3 method in the gromacs package (2015)

Kubar, T., Welke, K., & Groenhof, G. (2015). New QM/MM implementation of the DFTB3 method in the gromacs package. Journal of Computational Chemistry, 36(26), 1978-1989. https://doi.org/10.1002/jcc.24029

JYU authors or editors

Groenhof, Gerrit

Publication details

All authors or editors: Kubar, Tomás; Welke, Kai; Groenhof, Gerrit

Journal or series: Journal of Computational Chemistry

ISSN: 0192-8651

eISSN: 1096-987X

Publication year: 2015

Volume: 36

Issue number: 26

Pages range: 1978–1989

Publisher: John Wiley & Sons, Inc.

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1002/jcc.24029

Publication open access: Not open

Publication channel open access:

Keywords: molecular dynamics

Free keywords: Density-functional tight-binding; Extended sampling; Free energy simulation; Quantum mechanics/molecular mechanics

Fields of science:

116 Chemical sciences (Natural sciences)

Contributing organizations

JYU units:

Department of Chemistry

Other organizations:

Ministry reporting: Yes

VIRTA submission year: 2015

JUFO rating: 1

Follow-up groups:

Profiling area:

Nanoscience Center (Department of Physics PHYS, JYFL) (Faculty of Mathematics and Science) (Department of Chemistry CHEM) (Department of Biological and Environmental Science BIOENV) NSC

A1 Journal article (refereed)New QM/MM implementation of the DFTB3 method in the gromacs package (2015)

JYU authors or editors

Publication details

Contributing organizations

A1 Journal article (refereed)
New QM/MM implementation of the DFTB3 method in the gromacs package (2015)