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Administrator 3. Click Open. The appropriate dialog box appears. 4. Change settings on the tabs if desired. 5. Click Run. A new model window is created and the initial model will appear. The GAMESS job runs and the results appear. Properties requested for the job appear in the *.out file. Only iteration messages will appear. Repeating a GAMESS Job After a GAMESS computation has been performed, you can repeat it using the GAMESS menu. To repeat a GAMESS job: 1. From the Calculations menu, point to Gamess and choose Repeat [name of computation]. The appropriate dialog box appears. 2. Change parameters if desired and click Run. The computation proceeds. 204•GAMESS Computations CambridgeSoft Repeating a GAMESS Job
Chapter 13: SAR Descriptors SAR Descriptor Overview Chem3D provides a set of physical and chemical property predictors. These predictors, which help predict the structure-activity relationship (SAR) of molecules, are referred to as SAR descriptors in this user’s guide. These descriptors are also available in ChemSAR/Excel. Chem3D Property Broker The Chem3D Property Broker provides an interface in Chem3D and ChemSAR/Excel that allows you to calculate properties using many calculation methods provided by various Property Server components. The components of the Property Broker-Server architecture are illustrated below: Chem3D Property Broker Interface Property Servers ChemSAR/Excel ChemProp Std ChemProp Pro MM2 MOPAC GAMESS ChemProp Std Server The ChemProp Std Server enables you to calculate the following structural properties: Property Connolly Solvent Accessible Surface Area (Angstroms 2 ) Description The locus of the center of a spherical probe (representing the solvent) as it is rolled over the molecular model. ChemOffice 2005/Chem3D SAR Descriptors • 205 Chem3D Property Broker
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A Guide to CambridgeSoft Manuals An
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Chapter 31: Changes and Audit Trail
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Administrator Tutorial 7: Docking M
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