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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 7
BKCSDE 25(7)
July 20, 2004 

 
Title
An Easy-to-Use Three-Dimensional Molecular Visualization and Analysis Program: POSMOL
Author
Sang Joo Lee, Hae Yong Chung, Kwang S. Kim*
Keywords
Molecular program package, Molecular visualization, Molecular graphics, Molecular orbital density, Normal mode
Abstract
Molecular visualization software has the common objective of manipulation and interpretation of data from numerical simulations. They visualize many complicated molecular structures with personal computer and workstation, to help analyze a large quantity of data produced by various computational methods. However, users are often discouraged from using these tools for visualization and analysis due to the difficult and complicated user interface. In this regard, we have developed an easy-to-use three-dimensional molecular visualization and analysis program named POSMOL. This has been developed on the Microsoft Windows platform for the easy and convenient user environment, as a compact program which reads outputs from various computational chemistry software without editing or changing data. The program animates vibration modes which are needed for locating minima and transition states in computational chemistry, draws two and three dimensional (2D and 3D) views of molecular orbitals (including their atomic orbital components and these partial sums) together with molecular systems, measures various geometrical parameters, and edits molecules and molecular structures.
Page
1061 - 1064
Full Text
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