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Induction correction model for rotation of two or three dihedral angles
Author(s) -
Holt Asbjørn,
Karlstrøm Gunnar
Publication year - 2008
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.20952
Subject(s) - dihedral angle , intramolecular force , dipole , rotation (mathematics) , moment (physics) , work (physics) , molecule , force field (fiction) , function (biology) , physics , chemistry , computational chemistry , classical mechanics , mathematics , geometry , quantum mechanics , hydrogen bond , evolutionary biology , biology
Abstract In a previous work we have introduced an intramolecular induction correction model. In this work we have used the model to calculate the total dipol moment of six molecules as a function of two or three dihedral angles that are simultaneously varied in the molecules. It is found that the induction model behaves very well for the systems studied when compared with a regular force field model where fixed charges and dipoles are rotated along with the atoms of the molecules. This suggests that the proposed induction correction model can be used to model systems containing several dihedral angles around which rotations are performed. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008