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Title: Spreadsheet-based molecular potential function converter
Authors: Lim, T.-C. 
Issue Date: Feb-2004
Citation: Lim, T.-C. (2004-02). Spreadsheet-based molecular potential function converter. Match (50) : 185-200. ScholarBank@NUS Repository.
Abstract: Recently mathematical relationships among potential functions within the categories of bond-stretching, bond-bending, bond-twisting and van der Waals interactions have been reviewed and summarized [26] in preparation for the development of a molecular potential function converter. Such parametric conversion is of importance when available parameters (from handbook) and required parameters (in software) correspond to different potential functions for the same category of interatomic interaction. Based on [26], the present paper proposes a spreadsheet-based converter that can be easily set up using the Microsoft Excel® platform. A sample illustration is demonstrated and shown to be workable. The present parametric converter reported herein is a prototype of a more user-friendly and aesthetic version, which is currently in the planning stage.
Source Title: Match
ISSN: 03406253
Appears in Collections:Staff Publications

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