Visualization techniques for 3D vector fields: an application to electrostatic fields of molecules

In chemistry, computer graphics is now well established as a tool to interpret simulation results, since molecules are complicated in their structures and mutual interactions. As a probe to study such molecular interactions, electrostatic fields are considered to be useful. However, since they are given as 3D vector fields having cusps in the fields, conventional drawing techniques are not applicable. In this article, two new approaches are presented to visualize the electrostatic fields of molecules. One is an extension of topological skeletons, by which interactions between atoms having opposite charges are expressed, which is not shown with the conventional methods. The other is to define new functions called selective functions to select regions of interest only from the geometrical features of the fields. Furthermore, from the definition of the new functions, mathematical relations between the topological skeletons and selective functions are discussed. An example is presented in applications to chemical reactions to show how the scheme is used. Copyright, (C) 2001 John Wiley & Sons, Ltd.