Gadre S R, Taspa A
Department of Chemistry, University of Poona, India.
J Mol Graph. 1994 Mar;12(1):45-8, 37. doi: 10.1016/0263-7855(94)80009-x.
An algorithm for generation and visualization of a variety of molecular surfaces is described. The algorithm employs center-of-mass or nuclei-centered spherical polar coordinate systems. In the present work, surfaces based on two fundamental molecular scalar fields, viz., the molecular electron density (MED) and the molecular electrostatic potential (MESP), are considered. Four such surfaces are presented: a constant MED surface with rho = 0.002 au; a minimal MESP anionic surface defined recently by Gadre et al.; a molecular covalency surface with a constant MESP value chi (chi being the Mulliken electronegativity value); and the van der Waals (vdW) surface. The MESP is superposed as a "texture" on the first and last surfaces. The color graphics visualization of these surfaces is implemented on a Silicon Graphics IRIS 4D/20 workstation. Several illustrative examples are presented.
描述了一种用于生成和可视化各种分子表面的算法。该算法采用质心或原子核中心的球极坐标系。在本工作中，考虑了基于两个基本分子标量场的表面，即分子电子密度（MED）和分子静电势（MESP）。给出了四个这样的表面：ρ = 0.002 au的恒定MED表面；Gadre等人最近定义的最小MESP阴离子表面；具有恒定MESP值χ（χ为穆利肯电负性值）的分子共价表面；以及范德华（vdW）表面。MESP作为“纹理”叠加在第一个和最后一个表面上。这些表面的彩色图形可视化在硅图IRIS 4D/20工作站上实现。给出了几个说明性示例。
