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Last Modified 7 Sep 2007 |
Molecular Modeling and Structure-based Drug Design Systems
Gaussian Interface for HyperChem Compatible to the Protein Data Bank format versions 3.0 and 3.1.
Homology Modeling for HyperChem Feature
Feature "Gaussian Interface for HyperChem" can automatically prepare a Gaussian input file, "job file", for a molecular system constructed using the powerful molecular modeling function of HyperChem. The calculation results (atomic charges and optimized structure) of the Gaussian job can be immediately reflected to the corresponding molecule in the HyperChem workspace.* The interface can prepare almost all of major methods and options except for the ONIOM method and supports the Link1 calculations of Gaussian. When a multi-step job is used, the interface can reflect these results, separately. When some molecules exist in the HyperChem workspace, the interface can treat these molecules independently or simultaneously. Gaussian Interface for HyperChem is an add-on program to the Peripheral Modeling program of the Homology Modeling for HyperChem package. Therefore, this program serves as a logical molecular modeling tool for preparing a small molecule in a protein molecule system, as well as can be used for obtaining the chemical properties of a simple small molecule. When the interface is used for a protein molecule system including some small molecules, the interface can provide a simple, high-speed, and highly precise method for preparing the atomic charges for the entire system instead of the QM/MM method such as the ONIOM method (see the advanced usages and tutorial). The full-automatic ONIOM Interface to the ONIOM method of Gaussian is now available separately.
Additional Functions Moreover, since HyperChem carries a Z-matrix interface for Mopac5, 6, and 7 in default, their Gaussian jobs can be initiated using Gaussian Interface for HyperChem without any conversions to the corresponding internal coordinate. If Q-Chem for Windows and a set of MOPAC2000 and Mopac Interface for HyperChem are available, the HyperChem - Gaussian - Mopac - Q-Chem compatibility becomes possible on the HyperChem graphical user interface, thus giving a powerful computational chemistry environment.
* When a checkpoint file name is specified in the Link0 entry box of Gaussian Interface for HyperChem, the results of the corresponding Gaussian job can be analyzed in detail, using a Gaussian viewer through the checkpoint or formcheck file prepared.
Recommended Minimum System Requirements Processor: Intel Pentium III, Pentium 4, Celeron, Core2Duo or Xeon (1GHz recommended; AMD processor is unidentified) Operating System: Microsoft Windows 95, 98, NT4, 2000, XP, or Vista* Memory (RAM): 256 MB (512 MB recommended) Video Card: OpenGL board Other: HD (30 MB for storage); CD-ROM drive; Mouse * There is a case wherein communication with HyperChem will be interrupted by operating an inactive window under the Windows Aero condition.
Software Requirements HyperChem: 5.x/6.x/7.x/8.03 (Windows version; Student edition is unidentified) Gaussian: Gaussian98W Revisoin A.9 or later (i.e. Gaussian03W) TclPro1.2: TclPro1.2 (Windows version) is necessary to run Gaussian Interface for HyperChem. TclPro1.2 is available on the Web free of charge.
Description Gaussian Interface for HyperChem has been integrated to the Peripheral Modeling module program in Homology Modeling for HyperChem, and to the Peripheral Modeling Professional module program in Homology Modeling Professional for HyperChem. Refer also to these programs. The Gaussian Interface for HyperChem package is made from a minimum number of the module programs in the Homology Modeling for HyperChem package for performing a Gaussian job using HyperChem.
Evaluation A free package, Molecular Modeling Tools for HyperChem, is available. Please try it on evaluating our products.
* HyperChem is a registered trademark of Hypercube, Inc. ** Gaussian is a registered trademark of Gaussian, Inc.
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