## Abstract In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise
✦ LIBER ✦
Gaussian Multipole Model (GMM)
✍ Scribed by Elking, Dennis M.; Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.; Pedersen, Lee G.
- Book ID
- 120734819
- Publisher
- American Chemical Society
- Year
- 2009
- Tongue
- English
- Weight
- 297 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1549-9618
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## Abstract A method is presented for calculating the total electrostatic interaction energies between molecules from __ab initio__ monomer wave functions. This approach differs from existing methods, such as Stone's distributed multipole analysis (DMA), in including the short‐range penetration ene