Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/67777
Title: Mathematical relationships between bond-bending force fields
Authors: Lim, T.-C. 
Keywords: Bond-bending
Force field
Fourier series
Harmonic potential
Polynomial form
Issue Date: 2002
Citation: Lim, T.-C. (2002). Mathematical relationships between bond-bending force fields. Journal of Mathematical Chemistry 32 (3) : 249-256. ScholarBank@NUS Repository.
Abstract: Molecular mechanics softwares adopt various set of force field functions. In some cases, reliable data from one set of force field parameters cannot be used in a software that adopts another set of force field. Using mathematical approach, exact relationships between parameters from three bond-bending force fields, namely the (i) harmonic cosine angle, (ii) polynomial series, and (iii) Fourier series, are herein developed. Parameters from these three potential functions are further related to the approximate form, the harmonic angle function, which is valid for small change in chemical bond angle.
Source Title: Journal of Mathematical Chemistry
URI: http://scholarbank.nus.edu.sg/handle/10635/67777
ISSN: 02599791
Appears in Collections:Staff Publications

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