OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Acceso en línea: | |
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| _version_ | 1866909486091862016 |
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| author | Levy, Andrea Antalík, Andrej Olsen, Jógvan Magnus Haugaard Rothlisberger, Ursula |
| author_facet | Levy, Andrea Antalík, Andrej Olsen, Jógvan Magnus Haugaard Rothlisberger, Ursula |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_06539 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations Levy, Andrea Antalík, Andrej Olsen, Jógvan Magnus Haugaard Rothlisberger, Ursula Chemical Physics 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. |
| title | OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2502.06539 |