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PreprintLicence not statedChemRxiv

Seamless QM/MM simulations via a GROMACS–CP2K interface

  • Dmitry Morozov1
  • Christian Blau2,3
  • Ole Schütt4
  • Vladimir Mironov5
  • Arno Proeme
  • Holly Judge
  • Thomas D. Kühne6,7
  • Berk Hess2,3
  • Gerrit Groenhof1
7 affiliations
  1. 1Nanoscience Center and Department of Chemistry, University of Jyväskylä, P.O. Box 35, Jyväskylä, Finland, FI-40014
  2. 2Science for Life Laboratory
  3. 3KTH Royal Institute of Technology
  4. 4CP2K Foundation
  5. 5Terra Quantum AG, Kornhausstrasse 25, St. Gallen, Switzerland, CH-9000
  6. 6Helmholtz-Zentrum Dresden-Rossendorf (HZDR, Bautzner Landstraße 400, Dresden, Germany, 01328
  7. 7Institute of Artificial Intelligence, Technische Universität Dresden, Helmholtzstraße 10, Dresden, Germany, 01069
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Cite

BibTeXRIS
BibTeX
@misc{morozov2026seamless,
  title = {{Seamless QM/MM simulations via a GROMACS–CP2K interface}},
  author = {Dmitry Morozov and Christian Blau and Ole Schütt and Vladimir Mironov and Arno Proeme and Holly Judge and Thomas D. Kühne and Berk Hess and Gerrit Groenhof},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15005148/v2},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15005148/v2},
}
RIS
TY  - UNPB
TI  - Seamless QM/MM simulations via a GROMACS–CP2K interface
AU  - Dmitry Morozov
AU  - Christian Blau
AU  - Ole Schütt
AU  - Vladimir Mironov
AU  - Arno Proeme
AU  - Holly Judge
AU  - Thomas D. Kühne
AU  - Berk Hess
AU  - Gerrit Groenhof
PY  - 2026
DA  - 2026/09/01
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15005148/v2
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15005148/v2
ER  -