von Raycho Yonchev
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| [1.] Ry/Fragment 041 01 - Diskussion Zuletzt bearbeitet: 2016-04-01 20:36:17 WiseWoman | Accelrys Inc. - Forcefield-Based Simulations 1998, Fragment, Gesichtet, Ry, SMWFragment, Schutzlevel sysop, Verschleierung |
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| Untersuchte Arbeit: Seite: 41, Zeilen: 1 ff. |
Quelle: Accelrys Inc. - Forcefield-Based Simulations 1998 Seite(n): 37, 38, Zeilen: 37, 38 |
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| The analytic energy expressions for the ESFF are provided in Equation (2.7). Only diagonal terms are included.
where D and K are force constants, θ are bond angles, A and B are van der Waals parameters, χ is electronegativity, q are partial charges of atoms and r are distances between atoms. The bond energy is represented by a Morse functional form, where the bond dissociation energy D, the reference bond length r0, and the anharmonicity parameters are needed. In constructing these parameters from atomic parameters, the force field utilizes not only the atom types and bond orders, but also considers whether the bond is endo or exo to 3-, 4-, or 5-membered rings. |
[page 37]
The analytic energy expressions for the ESFF forcefield are provided in Eq. 11. Only diagonal terms are included. The bond energy is represented by a Morse functional form, where the bond dissociation energy D, the reference bond length r0 , and the anharmonicity parameters are needed. In constructing these parameters from atomic parameters, the forcefield utilizes not only the atom types and bond orders, but also considers whether the bond is endo or exo to 3-, 4-, or 5-membered rings. [...] [page 38]
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Letzte Bearbeitung dieser Seite: durch Benutzer:Schumann, Zeitstempel: 20160410223134