New Options in HyperChem 8
Third-Party
Interfaces
perform calculations with other packages (GAMESS, PQS, MOPAC2007,
etc.). Generate input and read output to display orbitals, spectra, etc.
The interfaces are open-source so you can extend them or use them to
interface your own code.
Batch
Capabilities
now use HyperChem to generate multiple batch number-crunching jobs
and then read their output later. Just pick Interactive or Batch for any
calculation. Batch results get all the graphics you want.
Double
Precision
is now everywhere. No more atomic coordinates in single precision
(in certain places) for performance purposes.
Undo and
Redo
make a mistake modifying a molecule - push Undo! A long requested
option. Draw or Undraw.
Recent
Files List
remembers the last 4 files that were read - for easy access.
Geometric
Measurements
find the angle between two planes, distance of a point to a line,
etc. No mystery about your molecule!
Chemical
Substituents
substitute any H atom by a variety of substituents without any
drawing. Fast way of making great use of the model builder.
Entropy and
Free Energy
now real thermodynamics, not just the energy at 0 Kelvin. Now the
energy has electronic, vibrational, rotational, and translational
components a temp T.
Heat
Capacities
at any temperature.
Zero-point
Energies
now part of our vibrational analysis package.
Rate
Constants
not just structure and energies from molecular modeling anymore –
kinetics is here. Calculate partition functions and subsequently the
rate constants for unimolecular and bimolecular reactions. Plot the rate
constant as a function of Temperature.
Equilibrium
Constants
now explore both sides of the equation!. Just perform calculations
for the molecules of any reaction and plot the equilibrium as a function
of temperature.
MP2
additions
now explore post Hartree-Fock results throughout HyperChem, wherever
an SCF calculations was all you could do before.
Configuration Interaction
is now clearly separated from single point calculations for simpler
and clearer use.
Temperature
is now a universal variable not just for molecular dynamics, Monte
Carlo, etc.
LineWidths
on spectra are now available. Closer identification with
experimental spectra via applied line widths. Spectra now have an
envelope, not just sharp lines.
MM-QM
calculations
are now more clearly delineated with a named selection to
distinguish the quantum region from the classical region.
Fixed Atoms
now you can fix atoms from being optimized or moved in MD
calculations, anytime. Previously this was limited to molecular
mechanics calculations. Just select atoms and call them “FIXED ATOMS”.
Electric
Fields
now for molecular mechanics calculations. Put your protein in an
electric field and see what happens to it.
New
Visualization
now not only create POINT, LINE, and PLANE as identifiable molecular
entities but visualize them in 3D. Is that atom in the plane or how far
away is it?
Vibrational
Analysis
now not just for quantum calculations but for molecular mechanics as
well. How does that protein wiggle?
Particle in
a Box
explore, for educational purposes, boxes of user defined shape. Draw
the box and click on the energy levels to see the wave function.
Multiple
Unit Systems
click to see results in kcal/mol, kJ/mol, or atomic units (a.u.).
