free chemist
of the hour:
Reinhard Maurer
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OS: Windows, Linux, Mac, ...
Some of th many features::
Structure Input and Manipulation:
Building molecules with HyperChem is simple: just choose an element from the periodic table, and click and drag with the mouse to sketch a structure. Mouse control of rotation around bonds, stereochemistry, and "rubber banding" of bonds makes changing structures easy. Extensive selection, highlighting, and display capabilities make it easy to focus on areas of interest in complex molecules.
Molecular Display:
Display structures using ball and stick, fused CPK spheres, sticks, ball and cylinder, or tubes
Add van der Waals dots to any rendering.
Use any rendering on any atom in the same molecule.
Specify stick or cylinder width, and the radii of spheres.
Stereo and perspective viewing are available as well as a quality setting.
Display a Ray Traced image of the molecules in the workspace.
Select and name sets of atoms for custom display or monitoring of properties.
Set and display custom labels for atoms.
Display bond labels showing the current bond length or the currently computed quantum mechanical bond order.
Display protein backbones using ribbons, beta sheets, random coils, cylinders, etc. with optional display of side chains.
Highlight potential hydrogen bond interactions.
Display dipole moment vectors and gradient vectors.
Computational Chemistry:
Use HyperChem to explore quantum or classical model potential energy surfaces with single point, geometry optimization, or transition state search calculations. Include the effects of thermal motion with molecular dynamics, Langevin dynamics or Metropolis Monte Carlo simulations. User defined structural restraints may be added.
Types of Calculations:
Single point calculations determine the molecular energy and properties for a given fixed geometry.
Geometry optimization calculations employ energy minimization algorithms to locate stable structures. Five minimization algorithms are provided.
Vibrational frequency calculations find the normal vibrational modes of an optimized structure. The vibrational spectrum can be displayed and the vibrational motions associated with specific transitions can be animated.
Transition state searching locates the metastable structures corresponding to transition states using either Eigenvector Following or Synchronous Transit methods. Molecular properties are then calculated.
Molecular dynamics simulations compute classical trajectories for molecular systems. Quantum forces can be used to model reactive collisions. Heating, equilibration, and cooling periods can be employed for simulated annealing and for studies of other temperature dependent processes. Both constant energy and constant temperature simulations are available.
Langevin dynamics simulations add frictional and stochastic forces to conventional molecular dynamics to model solvent collisional effects without inclusion of explicit solvent molecules.
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.
Excited states via singly-excited configuration interaction (CI).
Computational Methods:
Density Functional Theory (DFT)
Ab Initio Quantum Mechanics
Semi-empirical Quantum Mechanics
Mixed Mode Calculations
Molecular Mechanics
Link: http://www.hyper.com/
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