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Molecular mechanics force‐field parameterization procedures
Author(s) -
Hopfinger A. J.,
Pearlstein R. A.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050510
Subject(s) - force field (fiction) , molecular mechanics , field (mathematics) , bond length , force constant , parameterized complexity , classical mechanics , molecular geometry , spartan , computational chemistry , molecular dynamics , statistical physics , physics , chemistry , molecule , mathematics , quantum mechanics , computer science , algorithm , field programmable gate array , pure mathematics , computer hardware
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.