Acceleration of a QM/MM-QMC simulation using GPU

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Updated: Jun 2, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Yutaka Uejima1, Tomoharu Terashima, Ryo Maezono

  • 1School of Information Science, Japan Advanced Institute of Science and Technology, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan.

Journal of Computational Chemistry
|May 5, 2011
PubMed

Keywords:
CUDAFMOGPGPUMPIQM/MMelectronic structurequantum Monte Carlo

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