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GaussView 量子化學軟體​


GaussView is the most advanced and powerful graphical interface available for Gaussian. With GaussView, you can import or build the molecular structures that interest you, set up, launch, monitor and control Gaussian calculations, and retrieve and view the results, all without ever leaving the application. GaussView 5 includes many new features designed to make working with large systems of chemical interest convenient and straightforward. It also provides full support for all of the new modeling methods and features in Gaussian 09. This brief introduction will give you a Quick Start to using GaussView 5 to investigate molecules and reactions with Gaussian 09. We invite you to try the techniques described here with your own molecules.

GaussView 5 provides features for every phase of studying large molecular systems, from importing molecules from PDB files, through modifying structural features and setting up ONIOM calculations in Gaussian 09, to viewing and plotting the final results. GaussView can also import many other popular structure exchange formats.

GaussView 5 provides comprehensive support for importing and working with structures from PDB files:

  • Select the desired structure(s) from multi-structure files.
  • Add hydrogen atoms to all atoms automatically or manually according to user preference.
  • Selectively add hydrogen atoms to one or more residues, chains, helices or other defined structural entities.
  • Highlight/select atoms in individual residues or secondary structures.
  • Quickly determine residue membership for any atom selected with the mouse.
  • Easily assign atoms to ONIOM layers based on a variety of flexible criteria.
  • Retain residue information within Gaussian 09 calculations and retrieved Gaussian 09 results.

GaussView 擁有最先進和強大的圖形界面。隨著 GaussView,您可以導入或建立您感興趣的設置、發布、監控分子結構和控制高斯計算,並可以快速的檢索和查看的結果,所有功能都能在同一軟體中完成。GaussView 還包括了許多的新功能,使使用者能夠大系統性地工作。

GaussView 可用於研究大分子體系,並可以從 PDB 文件導入分子,通過改變結構和並結合 Gaussian 09 做重新計算,使得以觀看並繪製出分子的每一個階段。GaussView 還可以導入許多其他常用的格式。

  • 從多種文件格式引入所需的結構。
  • 可以根據用戶偏好自動或手動添加氫原子到所有原子。
  • 選擇性地添加氫原子到一個或更多個殘基、鏈、螺旋或其他定義的結構實體。
  • 標記殘基或二級結構中的原子。
  • 基於多種靈活的標準層輕鬆地分配原子 ONIOM。
  • 與 Gaussian 09 完美結合,能互相導入結果。