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An Easy-to-Use Three-Dimensional Molecular Visualization and Analysis Program: POSMOL
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  • An Easy-to-Use Three-Dimensional Molecular Visualization and Analysis Program: POSMOL
  • An Easy-to-Use Three-Dimensional Molecular Visualization and Analysis Program: POSMOL
저자명
Lee. Sang-Joo,Chung. Hae-Yong,Kim. Kwang S.
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2004년|25권 7호|pp.1061-1064 (4 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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기타
이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

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.