Specify atoms for NMR spin-spin coupling. Select normal modes for frequency calculations. Include PDB data in molecule specification. Assign fragment-specific charges and spin multiplicities. Define fragments for fragment guess/counterpoise calculations. Manipulate MOs: Select, rearrange/reoccupy orbitals for CASSCF, etc. Set atom equivalences for QST2/QST3 TS optimizations. Specify frozen atoms/coordinates during optimizations. Add/redefine redundant internal coordinates. Constrain to specific space group symmetry. Build unit cells for polymers, 2D surfaces and crystals (periodic boundary conditions). Specify input for complex calculations via simple mouse/spreadsheet operations: Graphical Setup for Specific Calculations Use groups for display purposes and in Gaussian input. Select by PDB residue and/or secondary structure (e.g., helix, chain). Complex filters combining atom type, number, MM settings, ONIOM layer. Click, marquee, & brush selection modes. Place atom/fragment at centroid of selected atoms. Increase or decrease symmetry of molecular structure constrain structure to specific point group. Rationalize structures with an advanced clean function. Modify bond type/length, bond angles, dihedral angles. Using the bond table and weak bond inclusion. An advanced open dialog, allowing options to be customized and retained across sessions:. Accurately add hydrogens automatically or manually to an entire molecule or a selection. Optionally include intermediate structures from optimizations, scans, etc. Crystallographic Information files: .cif. Gaussian input (.gjf and .com), output (.log), checkpoint (.chk and .fchk), cube (.cub), and frequency (.gfrq) files. Optionally include/discard waters, apply standard residue bonding on PDB import. 
Convenient palettes for atoms, functional groups, rings, amino acids (central fragment, amino- or carboxyl-terminated) and nucleosides (central fragment, C3'-, C5'-terminated, free forms).Highlight, display or hide atoms based on rich selection capabilities (optionally persistent).View per-atom labels for element, serial number, NMR shielding (when available).Display formats: wire frame, tubes, ball & stick/bond type, space fill (CPK) style.
Manipulate multiple structures as an ensemble.Use multiple synchronized or independent views of same structure (customizable).View numeric value for any structural parameter.Rotate, translate and zoom in 3D in any display using mouse operations and/or a precision positioning toolbar.
Features introduced since GaussView 6 are in blue.Įxisting features enhanced in GaussView 5 are in green.
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