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Gaussian.GaussView.v5.08
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  • 更新时间:2010-12-04 18:41:14
  • 软件类别:国外软件 / 化学化工
  • 软件语言:英文
  • 授权方式:商业版
  • 联系方式:ygqh@21cn.com
  • 官方主页:Home Page
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  • 运行环境:Win2000/WinXP

软件简介

            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.                                                    
                                                                            
            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/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 5 Features                                            
            ~~~~~~~~~~~~~~~~~~~~                                           
            Examine Molecular Structures                                    
            * Rotate, translate and zoom in 3D with:                        
            * Mouse operations                                              
            * Precision positioning toolbar                                 
            * Available in every graphical display                          
            * View numeric value for any structural parameter               
            * Use multiple synchronized or independent views of             
              same structure                                                
            * Customize display layout                                      
            * Manipulate multiple structures individually or as             
              an ensemble                                                   
            * Display formats: wire frame, tubes, ball &                    
              stick/bond type, space fill (CPK) style                       
            * View per-atom labels for element, serial number,              
              NMR shielding (when available)                                
            * Visualize depth with fog feature                              
            * Display stereochemistry info                                  
            * Highlight, display or hide atoms based on rich                
              selection capabilities                                        
            * Persistent highlighting available                             
                                                                            
            Building/Modifying Molecules                                    
            * Convenient palettes:                                          
            * Atoms (including hybridization)                               
            * Functional groups                                             
            * Rings                                                         
            * Amino acids (central fragment, amino- or                      
              carboxyl-terminated)                                          
            * Nucleosides (central fragment, C3'-,                          
              C5'-terminated, free forms)                                   
            * Custom fragment libraries                                     
            * Import standard molecule file formats:                        
            * PDB                                                           
            * Gaussian input, output, checkpoint and cubes files            
            * Sybyl files: .mol2, .ml2                                      
            * MDL files: .mol, .rxn, .sdf                                   
            * Crystallographic Information files: .cif                      
            * Optionally include intermediate structures from               
              optimizations etc.                                            
            * Multi-structure .sdf and .mol2 files                          
            * Accurately add hydrogens automatically or manually            
              to an entire molecule or to selected residues or              
              secondary structures                                          
            * Include/discard waters on PDB import                          
            * Optionally apply standard residue bonding on PDB              
              import                                                        
            * Include/convert lone pairs for .mol2                          
            * Modify bond type/length, bond angles, dihedral                
              angles                                                        
            * Rationalize structures with an advanced Clean                 
              function                                                      
            * Recompute bonding on demand                                   
            * Constrain structure to specific point group                   
              symmetry                                                      
            * Mirror invert structure                                       
            * Invert structure about selected atom                          
            * Place atom/fragment at centroid position of                   
              selected atoms                                                
            * Define named groups of atoms via:                             
            * Click and marquee selection modes (customizable)              
            * Complex filters combining atom type, number, MM               
              settings, ONIOM layer                                         
            * Select by PDB resuide and/or secondary structure              
              (e.g., helix, chain)                                          
            * Expand selections by bond or proximity                        
            * Use groups for display purposes and in Gaussian               
              input                                                         
            * Specify nonstandard isotopes                                  
            * Customize fragment placement behavior                         
                                                                            
            Setup Features for Specific Job Types                           
            * Specify input for complex calculations via simple             
              mouse/spreadsheet operations:                                 
            * Build unit cells for polymers, 2D surfaces and                
              crystals (periodic boundary conditions)                       
            * Constrain to specific space group symmetry                    
            * Assign atoms to ONIOM layers by:                              
            * Direct selection                                              
            * Bond proximity to specified atom                              
            * Absolute distance from specified atom                         
            * PDB file residue, secondary structure                         
            * Complex selection criteria                                    
            * View/specify MM atom types and charges                        
            * Add/redefine redundant internal coordinates                   
            * Specify frozen atoms/coordinates during geometry              
              optimizations                                                 
            * Specify atom equivalences for QST2/QST3 transition            
              state optimizations                                           
            * Manipulate MOs: Select, rearrange and/or reoccupy             
              orbitals for CASSCF etc                                       
            * Define fragments for fragment guess/counterpoise              
              calculations                                                  
            * Assign fragment-specific charges and spin                     
              multiplicities                                                
            * Include PDB data in molecule specification                    
            * Select normal modes for frequency calculations                
            * Specify atoms for NMR spin-spin coupling                      
                                                                            
            Prepare and Run Gaussian Calculations                           
            * Create input files via a straightforward                      
              menu-driven interface:                                        
            * Select job/method/basis from pop-up menu; related             
              options appear automatically                                  
            * Supports all Gaussian 09 features                             
            * Convenient access to commonly-used general options            
              (e.g., SCF=QC)                                                
            * Extra input sections in imported files are                    
              retained                                                      
            * Select solvent and specify other parameters for               
              calculations in solution                                      
            * Specify any Link 0 command                                    
            * Specify setting for multiprocessor and                        
              cluster/network parallel jobs                                 
            * Use calculation schemes to set up jobs from                   
              templates                                                     
            * "Quick launch" Gaussian jobs with a single mouse              
              click                                                         
            * Molecule specification created automatically                  
            * Optional connectivity section                                 
            * Monitor/control local Gaussian and utility                    
              processes                                                     
            * Stream log files in a text-searchable window                  
            * Initiate remote jobs via a customizable script                
            * Generate job-specific input automatically                     
            * PBC translation vector for periodic structures                
              like polymers and crystals                                    
            * Orbital alterations                                           
            * Multiple molecule specifications for QST2/QST3                
              transition state searches                                     
            * Fragment guess and counterpoise per-fragment                  
              charge and spin multiplicity                                  
                                                                            
            Visualize Gaussian Results                                      
            * Show calculation results summary                              
            * Examine atomic changes: numerical values, color               
              atoms by charge, dipole moment vector                         
            * Create surfaces and contours for molecular                    
              orbitals, electron density, electrostatic                     
              potential, spin density, NMR shielding density                
            * Display formats: 3D solid, translucent, wire mesh;            
              2D contour                                                    
            * Color surfaces by a separate property                         
            * Specify the desired contour plane                             
            * Load any cube created by Gaussian                             
            * Save computed cubes for future reuse                          
            * Perform operations on cubes (e.g., subtract for a             
              difference density).                                          
            * Animate normal modes associated with vibrational              
              frequencies                                                   
            * Indicate motion via displacement vector, dipole               
              derivative unit vector                                        
            * Displace structures any specified distance along              
              normal mode                                                   
            * Select subset of modes for display                            
            * Save generated normal modes back to checkpoint                
              file                                                          
            * Substitute isotopes in frequency analysis/normal              
              modes                                                         
            * Display spectra: IR, Raman, NMR, VCD, ROA,                    
              UV-Visible, etc.                                              
            * Specify incident light frequency for                          
              frequency-dependent calculations.                             
            * NMR Results:                                                  
            * Report absolute NMR chemical shifts or relative to            
              reference compound                                            
            * Export NMR summary data as text                               
            * Animate structure sequences: geometry                         
              optimizations, IRC reaction paths, potential                  
              energy surface scans, BOMD and ADMP trajectories              
            * Single play or continuous looping                             
            * Play in reverse                                               
            * Plots of related data are also produced                       
            * Display 3D surface plots for 2-variable scan                  
              calculations                                                  
            * Customize plot and spectra displays by zooming,               
              scaling, inverting, etc.                                      
            * Add molecular properties to plots                             
            * Save any image to a file (including                           
              customizations)                                               
            * Produce web graphics: JPEG, PNG and other formats             
            * Produce publication quality graphics files and                
              printouts: TIFF, JPEG, vector graphics EPS and                
              other formats                                                 
            * Create images at arbitrary size and resolution                
            * Select full color or high quality grey scale                  
              formats                                                       
            * Specify custom colors and/or background                       
            * Save plots as images or textual data files                    
            * Save animations in GIF or MNG format or as                    
              individual frames                                             
                                                                            
            Customize GaussView                                             
            * Set/save preferences for most aspects of GaussView            
              functionality:                                                
            * Control building toolbars individually                        
            * Colors: per-element, molecule window background,              
              surfaces, transparency                                        
            * Builder operation: atom and fragment join methods,            
              adding hydrogens when needed, automated full or               
              partial clean operations, etc.                                
            * Gaussian 09 calculation settings                              
            * Gaussian job execution methods                                
            * Display modes                                                 
            * Window placement and visibility                               
            * Icon sizes                                                    
            * File/directory locations                                      
            * Image capture and printing defaults                           
            * Animation settings and movie defaults                         
            * Clean function parameters                                     
            * Charge distribution display defaults                          
            * GaussView Tips facility                                       
            * Windows file extension associations

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