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Parametrization of the hybrid potential for pairs of neutral atoms |
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| Authors: | K Cahill |
| Institution: | (1) Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131, USA |
| Abstract: | The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the parameters of the hybrid potential for the ground state of a pair of neutral atoms from their internuclear separation, the depth and curvature of their potential at its minimum, and from their van der Waals coefficient of dispersion C6. |
| Keywords: | 34 20 Cf Interatomic potentials and forces 87 15 -v Biomolecules: structure and physical properties 82 35 Pq Biopolymers biopolymerization 77 84 Jd Polymers organic compounds |
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