Structure Input and Manipulation

• Select, rotate, translate, and resize structures
• Convert rough 2D sketches into 3D structures
• Specify bond lengths, bond angles, torsion angles, or the bonding geometry about a selected atom
• Specify atom type, atom charge, and atomic mass
• Build clusters and complex molecular assemblies
• Move individual atoms and molecules
• Build peptides and nucleic acids from libraries
• Mutate residues and build large molecules incrementally
• A periodic box of pre-equilibrated water molecules can be added for aqueous solvation studies.
• Periodic boundary conditions can be used with other solvent systems, or without solvents.
• Import structures from standard file formats: Brookhaven PDB, ChemDraw CHM, MOPAC Z-matrix, MDL MOL and ISIS Sketch, and Tripos MOL2 files

• Display strucures using ball and stick, fused CPK spheres, sticks, van der Waals dots, sticks with vdW dots
• switch easily between rendering styles
• Specify shading and highlighting, stick width, the radii of spheres
• Stereo and perspective viewing
• Select and name sets of atoms
• Display protein backbones using ribbons
• Highlight potential hydrogen bond interactions
• Display dipole moment vectors
• Produce high-quality ray-traced molecular graphics

• Single point calculations
• Geometry optimization calculations
• Vibrational frequency calculations

• Eigenvector Following Method
• Synchronous Transit Method
• Molecular dynamics simulations
• Langevin dynamics simulations
• Metropolis Monte Carlo simulations

• Choose from many commonly-used basis sets (STO-1G to D95**) including the standard STO-3G, 3-21G, 6-31G*, and 6-31G** basis sets.
• Extra basis functions (s, p, d, sp, spd) can be added to individual atoms or to groups of atoms.
• Users can also define their own basis sets or modify existing basis sets

• HyperChem offers nine semi-empirical molecular orbital methods, with options for organic and main-group compounds, for transition metal complexes, and for spectral simulation.
• Choose from Extended Huckel, CNDO, INDO, MINDO3, MNDO, AM1, PM3, ZINDO/1 and ZINDO/S

• Four force fields provide computationally convenient methods for exploring the stability and dynamics of molecular systems
• Added flexibility of user-defined atom types and parameters
• Choose from MM+, a general purpose force field, and three specialized biomolecule force fields: Amber, BIO+, and OPLS.

HyperChem allows you to perform quantum calculations on part of a molecular system, such as the solute, while treating the rest of the system classically. This boundary technique is available for all the quantum methods, with some limits for ab initio calculations.

• Create a searchable database of 2D drawings with associated 3D structures
• Use HyperChem drawing tools to generate 2-D drawings
• Specify molecular fields, conduct searches and save the results to a new table.
• Use the database molecular computation script to automate calculations on a set of molecules.

• Streamline menus
• Add new graphical and computational features
• Create custom menus
• Interface to Visual Basic, C, C++ and FORTRAN programs
• Add dialog boxes
• Add menu items
• Link HyperChem procedures to other Windows programs such as MS Word and Excel
• direct results to applications for convenient analysis and reporting

Return to the Hyperchem Main Page

Sales of this product are restricted to the U.S. only.
System Requirements: Windows 95 or Windows NT, 8MB RAM (16MB recommended), 1 5MB availble hard drive space, DX or higher processor (math coprocessor required), VGA monitor.