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research article

OpenMM–MiMiC Interface for Efficient and Flexible Multiscale Simulations

Levy, Andrea  
•
Antalík, Andrej  
•
Olsen, Jógvan Magnus Haugaard
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June 22, 2025
Journal of Chemical Information and Modeling

MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to be used as an MM client program and we demonstrate its efficiency for QM/MM MD simulations. Apart from its high performance, especially on GPUs, and a wide selection of features, OpenMM is a highly flexible and easily extensible program, ideal for the development of novel multiscale methods. Thanks to the open-ended design of MiMiC, the OpenMM-MiMiC interface will automatically support any new QM client program interfaced with MiMiC for QM/MM and, with minimal changes needed, new multiscale methods implemented, opening up new research directions beyond electrostatic embedding QM/MM.

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Type
research article
DOI
10.1021/acs.jcim.5c00415
Author(s)
Levy, Andrea  

École Polytechnique Fédérale de Lausanne

Antalík, Andrej  

École Polytechnique Fédérale de Lausanne

Olsen, Jógvan Magnus Haugaard

Debre Tabor University

Röthlisberger, Ursula  

École Polytechnique Fédérale de Lausanne

Date Issued

2025-06-22

Publisher

American Chemical Society (ACS)

Published in
Journal of Chemical Information and Modeling
Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
FunderFunding(s)Grant NumberGrant URL

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

200020- 219440,200020-185092

Villum Fonden

VIL29478

Available on Infoscience
June 26, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/251587
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