Simulate molecular processes for learning and research purposes by generating a project in the simulator and build the molecular structures that interest you, then set up, launch, monitor, and control Gaussian calculations. Data export of output parameters of simulated structures is possible.
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.
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