期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4873920
关键词
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资金
- National Science Foundation [CHE-1054286]
- National Heart, Lung, and Blood Institute
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1361178] Funding Source: National Science Foundation
Next-generation molecular force fields deliver accurate descriptions of non-covalent interactions by employing more elaborate functional forms than their predecessors. Much work has been dedicated to improving the description of the electrostatic potential (ESP) generated by these force fields. A common approach to improving the ESP is by augmenting the point charges on each center with higher-order multipole moments. The resulting anisotropy greatly improves the directionality of the non-covalent bonding, with a concomitant increase in computational cost. In this work, we develop an efficient strategy for enumerating multipole interactions, by casting an efficient spherical harmonic based approach within a particle mesh Ewald (PME) framework. Although the derivation involves lengthy algebra, the final expressions are relatively compact, yielding an approach that can efficiently handle both finite and periodic systems without imposing any approximations beyond PME. Forces and torques are readily obtained, making our method well suited to modern molecular dynamics simulations. (C) 2014 AIP Publishing LLC.
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