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Towards the convergence of molecular-mechanical force fieldsOriginal proofs for this paper were delayed in the mail. (1985)

Meyer, A. Y. ; Forrest, F. R. F.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 6 (1985), S. 1-4

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: It is noticed that inclusion of an electrostatic term in the molecular-mechanical treatment of hydrocarbons would compel the nonbonding parameters of different force fields to become more alike than they are at present. Apart from removing the discontinuity in passing from the calculation of an unfunctionalized parent compound to the calculation of its functionalized derivatives, it is expected that the inclusion would improve results for the hydrocarbons themselves.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540060102

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