Optimization of Parameters of Nonbonded Interactions in a Spectroscopically Determined Force Field
نویسندگان
چکیده
Abatrac-A procedure is given by which parameters of nonbonded interactions in a molecular mechanics energy function can be optimized for maximum compatibility with eb inif& force fields and structures. The method is based on a previously derived transformation of ob initio valence parameters to the molecular mechanics formalism. Explicit analytical expressions for the derivatives of the molecular mechanics force constants and reference geometry parameters with respect to the parameters of the nonbonded interactions arc derived. The form of the goodness-of-fit function is discussed. A first application to a set of alanine dipeptides is described.
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عنوان ژورنال:
- Computers & Chemistry
دوره 17 شماره
صفحات -
تاریخ انتشار 1993