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GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations

✍ Scribed by Duke, Robert E.; Starovoytov, Oleg N.; Piquemal, Jean-Philip; Cisneros, G. Andrés

Book ID
125416658
Publisher
American Chemical Society
Year
2014
Tongue
English
Weight
649 KB
Volume
10
Category
Article
ISSN
1549-9618

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## Abstract The use of Buckingham (exp‐6) van der Waals potentials in molecular dynamics (MD) simulations can quite successfully reproduce experimental thermodynamic data at low densities. However, they are less successful in producing a description of the repulsive regions of the potential energy