In combined quantum-mechanical/molecular-mechanical (QM/MM) dynamics simulations, the adaptive-partitioning (AP) schemes reclassify atoms on-the-fly as QM or MM in a smooth manner. This yields a mobile QM subsystem with contents that are continuously updated as needed. Here, we tailor the Hamiltonian adaptive many-body correction (HAMBC) proposed by Boreboom et al. [J. Chem. Theory Comput. 2016, 12, 3441] to the permuted AP (PAP) scheme. The treatments lead to the HAMBC-PAP method (HPAP), which both conserves energy and produces accurate solvation structures in the test of “water-in-water” model system.
Duster, Adam W., et al. "Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes." Molecules, vol. 23, no. 9, Aug. 2018. https://doi.org/10.3390/molecules23092170
Duster, Adam W., Wang, Chun -Hung, & Lin, Hai (2018). Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes. Molecules, 23(9). https://doi.org/10.3390/molecules23092170
Duster, Adam W., Wang, Chun -Hung, and Lin, Hai, "Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes," Molecules 23, no. 9 (2018), https://doi.org/10.3390/molecules23092170
@article{osti_1544042,
author = {Duster, Adam W. and Wang, Chun -Hung and Lin, Hai},
title = {Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes},
annote = {In combined quantum-mechanical/molecular-mechanical (QM/MM) dynamics simulations, the adaptive-partitioning (AP) schemes reclassify atoms on-the-fly as QM or MM in a smooth manner. This yields a mobile QM subsystem with contents that are continuously updated as needed. Here, we tailor the Hamiltonian adaptive many-body correction (HAMBC) proposed by Boreboom et al. [J. Chem. Theory Comput. 2016, 12, 3441] to the permuted AP (PAP) scheme. The treatments lead to the HAMBC-PAP method (HPAP), which both conserves energy and produces accurate solvation structures in the test of “water-in-water” model system.},
doi = {10.3390/molecules23092170},
url = {https://www.osti.gov/biblio/1544042},
journal = {Molecules},
issn = {ISSN 1420-3049},
number = {9},
volume = {23},
place = {United States},
publisher = {MDPI},
year = {2018},
month = {08}}