Download AMPAC Semichem 11.0.1 quantum chemistry software
AMPAC Semichem Inc software with full license key crack download complete semiempirical quantum chemistry and mechanical program. AMPAC also includes Agui software graphical user interface (GUI) for building and visualization.
Ampac Agui is the Graphical User Interface for Ampac. Agui is also a high-quality GUI for the Gaussian quantum chemistry package. Agui is designed to both simplify and extend the use of Ampac and Gaussian, from loading or building molecules to setting up and running even the most sophisticated calculations, to visualizing a wide variety of results.
Semichem AMPAC Agui Features:
Build Molecules in 3D
- Start with pre-minimized fragments for functional groups, rings, ligands, amino acids, RNA/DNA bases
- Adjust your structures using Semichem’s chemist-friendly SmartSlide™ that lets you move atoms around through bonds, angles and dihedrals, the way you think.
- Establish and manage custom fragment libraries
- Multiple levels of UnDo/ReDo for easy editing of structures
- Unique Z-matrix editor for complete control of geometry
- Redundant Coordinate Editor
- Atom Group, Atom List and Atom General Selection editors for easy selection and management of subsets of atoms
- Multiple molecule views for working with different molecules at the same time
AMPAC & Gaussian Calculation Setup and Management
Comprehensive Calculation Setup Dialog Boxes
- Virtually every option and type of calculation available in AMPAC 10 and Gaussian can be defined and accessed from this dialog box. Its is also “smart”, and will change dynamically to only present those items that are compatible with the options you have already selected. Context-sensitive help is available for AMPAC options.
Visual Active Space Setup for AMPAC C.I. and Gaussian CASSCF
- Complete calculation setup and submission for AMPAC C.I. calculations and Gaussian CASSCF calculations, including the ability to graphically select SCF MOs for the active space from AGUI MO dialog.
Visualize Calculation Results
- Quick View of Results
- A useful summary window shows just the essentials in tabular form.
Visualize Atomic Charges
- Display atomic charges in molecule view windows by colored atoms based on charges (Numerical values are also available. Atomic charge types include Coulson, Mulliken and ESP for AMPAC and Mulliken, ESP, APT, NBO and AIM for Gaussian.
Molecular Orbital Level and Shape Viewer
- Powerful MO dialog for easily and quickly viewing MO energy diagrams and the corresponding MO shapes.
- Display Dipole Moment Vector
- Mapping of 2D Surface Contours
- Positioning of Molecules
- Display Molecular Properties on Plots
- Display Two-Coordinate Reaction Results
- Stereochemistry
- Visualize NMR Results
- and more.
Supported file format
- Cube Files (*.cube)
- Protein Data Bank Files (*.pdb)
- Protein Data Bank Files (*.ent)
- MDL Files (*.mol)
- MDL Files (*.sdf)
- MDL Files (*.rxn)
- Cube Files (*.cub)
- Sybyl MOL2 Files (*.ml2)
- Sybyl MOL2 Files (*.mol2)
- Crystallographic Information Files (*.cif)
- Gaussian Input Files (*.com)
- Gaussian Input Files (*.gif)
- Gaussian Formatted Checkpoint Files (*.fch)
- Gaussian Formatted Checkpoint Files (*.fchk)
- Gaussian Checkpoint Files (*.chk)
- Gaussian Output Files (*.log)
- Gaussian Output Files (.out)
AMPAC Semichem software details:
- Supported operating system: Windows x64
- Crack: Full Cracked
- File Size: 83 MB
- Activation: with unlimited and single user license
