Pan, X;
Nam, K;
Epifanovsky, E;
Simmonett, AC;
Rosta, E;
Shao, Y;
(2021)
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.
The Journal of Chemical Physics
, 154
(2)
, Article 024115. 10.1063/5.0038120.
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Abstract
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.
| Type: | Article |
|---|---|
| Title: | A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/5.0038120 |
| Publisher version: | https://doi.org/10.1063/5.0038120 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Q-Chem, Chorismate mutase, Mulliken charges, Quantum mechanical calculations, Enzymes, Potential energy surfaces, Electrostatics, Density functional theory, Quantum mechanical/molecular mechanical calculations |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10119445 |
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