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|Title:||Mathematical relationships between bond-bending force fields|
|Citation:||Lim, T.-C. (2002). Mathematical relationships between bond-bending force fields. Journal of Mathematical Chemistry 32 (3) : 249-256. ScholarBank@NUS Repository. https://doi.org/10.1023/A:1022174923270|
|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|
|Appears in Collections:||Staff Publications|
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