Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

نویسندگان

چکیده

The quantum mechanics/molecular mechanics (QM/MM) approach is an essential and well-established tool in computational chemistry that has been widely applied a myriad of biomolecular problems the literature. In this publication, we report integration QUantum Interaction Computational Kernel (QUICK) program as engine to perform electronic structure calculations QM/MM simulations with AMBER. This available through either file-based interface (FBI) or application programming (API). Since QUICK open-source GPU-accelerated code multi-GPU parallelization, users can take advantage “free charge” GPU-acceleration their simulations. work, discuss implementation details give usage examples. We also investigate energy conservation typical performed at microcanonical ensemble. Finally, benchmark results for two representative systems bulk water, N-methylacetamide (NMA) molecule photoactive yellow protein (PYP), show performance AMBER using varying number CPU cores GPUs. Our highlight acceleration obtained from single multiple GPUs; observed speedups up 53× between GPU vs core 2.6× when comparing four GPUs GPU. Results reveal 3.5× API used instead FBI.

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ژورنال

عنوان ژورنال: Journal of Chemical Information and Modeling

سال: 2021

ISSN: ['1549-960X', '1549-9596']

DOI: https://doi.org/10.1021/acs.jcim.1c00169