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Updated: Mar 29, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field
Ali Sebetci1, Gregory J O Beran1
1Department of Chemistry, University of California, Riverside, California 92521.
Abstract:
Quantum and classical mechanics are combined in a hybrid many-body interaction model to enable the computationally affordable study of systems containing many interacting molecules. This model treats intramolecular and pairwise intermolecular interactions quantum mechanically, while many-body electrostatic induction effects are approximated using a polarizable force field. In this paper, we demonstrate that parametrizing the force field with distributed multipoles and atom-centered polarizabilities obtained on-the-fly from ab initio quantum mechanical monomer calculations makes the model very accurate and eliminates nearly all empiricism. Test calculations on water, formamide, hydrogen fluoride, and glycine-water clusters, all of which exhibit strong many-body interactions, are presented. The performance of the hybrid model is competitive with related point-charge embedding models.
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