Bulletin of the Korean Chemical Society

  • 제25권7호
  • /
  • Pages.1061-1064
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  • 2004
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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An Easy-to-Use Three-Dimensional Molecular Visualization and Analysis Program: POSMOL

  • Lee, Sang-Joo (Center for Computational Biology and Bioinformatics, Korea Institute of Science and Technology Information) ;
  • Chung, Hae-Yong (National Creative Research Initiative Center for Superfunctional Materials and Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Sciences and Technology) ;
  • Kim, Kwang S. (National Creative Research Initiative Center for Superfunctional Materials and Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Sciences and Technology)
  • 발행 : 2004.07.20
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⟨ 이전 논문 다음 논문 ⟩

초록

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.

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참고문헌

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