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| Hauptseite > Publikationsdatenbank > Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC > print |
| Hauptseite > Publikationsdatenbank > Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC > print |
| 001 | 872835 | ||
| 005 | 20240625095124.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.jctc.9b00424 |2 doi |
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| 100 | 1 | _ | |a Bolnykh, Viacheslav |0 P:(DE-Juel1)168432 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC |
| 260 | _ | _ | |a Washington, DC |c 2019 |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computation of electrostatic QM/MM interactions is parallelized exploiting both distributed- and shared-memory strategies. Here, we use the efficient CPMD and GROMACS programs as QM and MM engines, respectively. The scalability is demonstrated through large-scale benchmark simulations of realistic biomolecular systems employing non-hybrid and hybrid GGA exchange–correlation functionals. We show that the loose-coupling strategy adopted in MiMiC, with its inherent high flexibility, does not carry any significant computational overhead compared to a tight-coupling scheme. Furthermore, we demonstrate that the adopted parallelization strategy enables scaling up to 13,000 CPU cores with efficiency above 70%, thus making DFT-based QM/MM MD simulations using hybrid functionals at the nanosecond scale accessible. |
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| 700 | 1 | _ | |a Olsen, Jógvan Magnus Haugaard |0 0000-0001-7487-944X |b 1 |e Corresponding author |
| 700 | 1 | _ | |a Meloni, Simone |0 0000-0002-3925-3799 |b 2 |
| 700 | 1 | _ | |a Bircher, Martin P. |0 0000-0002-6905-3130 |b 3 |
| 700 | 1 | _ | |a Ippoliti, Emiliano |0 P:(DE-Juel1)146009 |b 4 |
| 700 | 1 | _ | |a Carloni, Paolo |0 P:(DE-Juel1)145614 |b 5 |e Corresponding author |
| 700 | 1 | _ | |a Rothlisberger, Ursula |0 0000-0002-1704-8591 |b 6 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acs.jctc.9b00424 |g Vol. 15, no. 10, p. 5601 - 5613 |0 PERI:(DE-600)2166976-4 |n 10 |p 5601 - 5613 |t Journal of chemical theory and computation |v 15 |y 2019 |x 1549-9626 |
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