Journal of Computational Chemistry · 1984 · 145 citations · 15 references
Natural SciencesChemistryPhysicsBiomolecular ModelingComputational ChemistryMolecular PhysicsForce FieldsIntermolecular ForcesMolecular MechanicsMolecular ModelingMolecular Orbital TheoryMolecular Property PredictionAll-atom Force FieldsBiomolecular Force FieldsForce Field ModelsMolecular Dynamics Force FieldsMolecular Force ConstantsMolecular Mechanics Force FieldsMolecular Mechanics ModelingMolecular Orbital Analysis
Abstract A set of procedures and guidelines are presented for the estimation of bond length, bond angle, and torsional potential constants for molecular mechanics force fields. The force field constants are ultimately derived by “subtracting” nonbonded molecular mechanics energies from corresponding molecular orbital energies using a model compound containing the chemical structure to be parameterized. Case study examples of bond length, bond angle, and torsional rotation force field parameterizations are presented. A general discussion of molecular mechanics force field parameterization strategy is included for reference and completeness. Finally, a curve‐fitting program to generate force field parameters from raw data is given in Appendix I.
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