Please use this identifier to cite or link to this item:
|Title:||Mathematical relationships between bond-bending force fields|
|Source:||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|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Mar 8, 2018
WEB OF SCIENCETM
checked on Feb 13, 2018
checked on Mar 12, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.