COMPARISON CHART:
| Molecule Building |
Lite
Version |
Release
8 |
| Building in 2D like on a sheet of paper and automatic 3D modeling for organic molecules or metallic complexes. |
X |
X |
| Building of polypeptides and nucleic acids. Mutation, insertion or replacement of an amino acid sequence. |
|
X |
| Get an amino acid sequence (a character for an amino acid) manually or import a fasta file. Then specify the secondary structure including alpha helix, beta sheets (parallel or anti-parallel) to find the 3D model in HyperChem. |
|
X |
| Building of polymers (improved on version 7), crystals and sugars. |
|
X |
| Importation of structures from different formats (Brookhaven PDB, ChemDraw CHM, MOPAC Z-matrix, Tripos MOL2, MDL MOL and ISIS Sketch). |
X |
X |
| You can add annotations (text, arrows, circle, rectangle... and lines, ellipse that you can fill and color, etc... on Release 7) to explain your structures or to add captions to the surfaces. |
|
X |
| Visualization |
Lite
Version |
Release
7 |
| Visualization and different representations (CPK, BST, VdW spheres, cylinders, ribbons for proteins...). |
X |
X |
| 3D representation or in plane of : molecular orbitals, electrostatic potentials, charge and spin densities. The 3D representation manages transparency. |
X |
X |
| Ray Traced picture generation with POV-Ray for a quality rendering. |
|
X |
| You can create Ramachandran plot (energy vs torsion angle). |
X |
X |
| Visualization of AVI animations of molecular mechanics. |
X |
X |
| New rendering for aromatic rings. |
|
X |
Save as HTML page to store and display the structure, orbitals, IR and UV spectra and IR spectra with normal modes.
You can download free and test the HTML visualization module. |
|
X |
| Calculations |
Lite
Version |
Release
7 |
| Optimization using MM+ force field. |
X |
X |
| Three specialized biomolecule force fields: Amber (Amber, Amber 2 Amber 3, Amber for saccharides, Amber 94, Amber 96), BIO+ (new release of CHARMM in the version 7), and OPLS. If some parameters were missing, HyperChem can use default ones to continue calculations. |
|
X |
| Calculation of the wave function and molecular orbitals using Extended Huckel. |
X |
X |
Semiempirical :
- CNDO, INDO : H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, Ge, As, Se, Br
- MINDO/3 : H, Li, Be, B, C, N, O, F, Si, P, S, Cl
- MNDO : H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Ge, I
- MNDO/d
- AM1 : H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Zn, Ge, Br, I
- PM3 : H, Be, C, N, O, F, Mg, Al, Si, P, S, Cl, Zn, Ga, Ge, As, Se, Br, Cd, In, Sn, Sb, Te, I
- ZINDO/1 : H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd
- ZINDO/S : H, C, N, O, F, Mg, S, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn
New parameters are added at each update. You can also add your own parameters or modify existing ones. |
|
X |
| TNDO : Typed Neglect of Differential Overlap |
|
X |
| Ab initio calculations (STO-1G to D95**) including the standard STO-3G, 3-21G, 6-31G*, and 6-31G** basis sets. You can define your own basis sets. |
|
X |
| Perform quantum calculations on part of a molecular system, such as the solute, while treating the rest of the system classically |
|
X |
| Module of molecular dynamics. For example, a charged system will now drift in the workspace during a molecular dynamics run if an external electric field has been applied. |
|
X |
| Record your AVI animations for molecular dynamics. |
|
X |
| Langevin dynamics simulations add frictional and stochastic forces to conventional molecular dynamics to model solvent collisional effects without inclusion of explicit solvent molecules. |
|
X |
| Building under constraints for optimizations or dynamics. |
|
X |
| Metropolis Monte Carlo simulations sample configurations from a statistical ensemble at a given temperature and are useful for exploring the possible configurations of a system as well as for computing temperature dependent equilibrium averages. |
|
X |
| Transition state searching. |
|
X |
| Computation of polarizability tensors. |
|
X |
| IR spectra calculations and visualization, and vibrational mode animations. UV spectra calculation and visualization with ZINDO/s. |
|
X |
| Isotope effects on vibrations. |
|
X |
| Overlay two molecules by minimizing the distance between corresponding atoms in the two target molecules, displaying the residual error (RMS fit). |
|
X |
| Conformational analysis. |
|
X |
| QSAR module. Atomic charges, using the Gasteiger-Marsili method, Van der Waals and solvent accessible surface areas, molecular volumes, LogP, refractivity, polarizability... |
|
X |
| New optimizations : of the Geometry of Excited States , of MP2 Correlated Geometries , as for IR and UV/ VIS spectra, molecular dynamics, Monte Carlo, etc. |
|
X |
| Tools |
Lite
Version |
Release
7 |
| Database management (HyperChem Data). You can associate structures and corresponding properties in a database (MS Access). |
|
X |
| The script language allows to drive HyperChem or externally with Visual Basic or MS-Excel. |
|
X |
| Script editor |
|
X |
| Development tool (Chemist's Developer Kit) allowing to add new functions or menus, and to make links to other programs. |
|
X |
| HyperNMR has been integrated to HyperChem and allows to predict NMR spectra. |
|
X |
| New optional external magnetic field (in addition to the external electric field of the previous release). |
|
X |
| Interactive edition and manipulation of selected parameters associated to atoms, bonds, and torsion angles. |
|
X |
| A database containing 10,000 molecules optimized with HyperChem have been added. This module allows to search and to get molecules for molecular modeling calculations. |
|
X |
The Lite software has only the general molecular-mechanics method (MM+) and lacks the other three molecular mechanics force fields, which are specialized for biological macromolecules, in HyperChem. HyperChem Lite does quantum mechanics calculations only with the Extended Huckel method (which does only single-point calculations), but it has an extended parameter set to cover the entire periodic table except for the actinides and lanthanides. It will play back Molecular Dynamics snapshot files that are generated with HyperChem, though it will not generate those files itself; it cannot do its own dynamics calculations but it can calculate things like energies, temperatures, distances and angles from the snapshot files that it plays back
The Lite software cannot be operated by scripts or external software links as the regular version can; it does not allow DDE links and therefore will not work with ChemPlus. It is still easy with HyperChem Lite to save a picture as a bitmap or metafile to a file or to the Windows Clipboard, and to import such a picture to other Windows applications. It is possible to Cut and Paste chemical structures between HyperChem Lite and the Clipboard, so one can use the Clipboard to transfer structures between HyperChem and HyperChem Lite. The Lite software can read any .HIN file processed by a regular version of HyperChem, though it ignores any residue information that may be in such a file. HyperChem Lite reads only .HIN files, unlike the regular version which reads a variety of file formats. Other software (including, of course, the regular version of HyperChem) can be used to translate other file formats to .HIN files for HyperChem Lite to read.
System Requirements
-
Microsoft Windows 98, ME, NT 4, 2000 or XP
-
Intel Pentium II or later Processor
-
32MB RAM minimum, 128MB recommended
-
20 MB of hard disk space
-
Microsoft or compatible mouse
-
VGA or better graphics
Read the HyperChem Lite 2.0 overview.
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