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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2502.06539 |
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Table of 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.