A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations
| العنوان: | A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations |
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| المؤلفون: | Xiaoliang Pan, Evgeny Epifanovsky, Edina Rosta, Yihan Shao, Kwangho Nam, Andrew C. Simmonett |
| المصدر: | J Chem Phys |
| بيانات النشر: | AIP Publishing, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Physics, 010304 chemical physics, Ab initio, General Physics and Astronomy, Charge (physics), 010402 general chemistry, Electrostatics, 01 natural sciences, Molecular physics, Projection (linear algebra), 0104 chemical sciences, QM/MM, ARTICLES, 0103 physical sciences, Atom, Cluster (physics), Periodic boundary conditions, Physical and Theoretical Chemistry |
| الوصف: | In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was reported, where outer molecular mechanical (MM) charges [>10 Å from the quantum mechanical (QM) region] were projected onto the electrostatic potential (ESP) grid of the QM region to accurately and efficiently capture long-range electrostatics in ab initio QM/MM calculations. Here, a further simplification to the model is proposed, where the outer MM charges are projected onto inner MM atom positions (instead of ESP grid positions). This enables a representation of the long-range MM electrostatic potential via augmentary charges (AC) on inner MM atoms. Combined with the long-range electrostatic correction function from Cisneros et al. [J. Chem. Phys. 143, 044103 (2015)] to smoothly switch between inner and outer MM regions, this new QM/MM-AC electrostatic model yields accurate and continuous ab initio QM/MM electrostatic energies with a 10 Å cutoff between inner and outer MM regions. This model enables efficient QM/MM cluster calculations with a large number of MM atoms as well as QM/MM calculations with periodic boundary conditions. |
| تدمد: | 1089-7690 0021-9606 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a293f6966fbd5deb54a542e04d853f2bTest https://doi.org/10.1063/5.0038120Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....a293f6966fbd5deb54a542e04d853f2b |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 10897690 00219606 |
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