Hypercube Introduces Ab Initio Computations into HyperChem

ANAHEIM, CALIFORNIA - At the National Meeting of the American Chemical
Society (ACS) in Anaheim, Hypercube, Inc. showed off its latest version,
*Release 4.5 for Windows*, of its popular molecular modeling package,
HyperChem. The new release has the capability of performing full-fledged
ab initio quantum mechanical calculations for molecular systems of quite
moderate size. "In the past, we've stuck to the faster molecular mechanics
and semi-empirical calculations, in line with the interactive nature of
HyperChem," said Dr. Neil S. Ostlund, the President and CEO of Hypercube,
Inc. "PCs have become so fast, however, that we thought it was time to
introduce ab initio capabilities into HyperChem."

The new Release 4.5 of HyperChem principally differs from the previous
Release 4.0 of HyperChem by the inclusion of these ab initio calculations.
Other small improvements have been made, however, such as the ability to
handle isotope effects in vibrational analysis. New capabilities
associated with the graphical user interface and visualization will now be
targeted at a future Release 5, which is expected to be associated with
Windows 95. "We didn't want to hold up making ab initio calculations
available to our users until after Windows 95 ships, so we decided to put
out this intermediate Release 4.5," said Dragan Vuckovic, International
Marketing Manager at Hypercube, "Each release puts us further down the
road towards making HyperChem an accepted standard for molecular modeling
software, especially in the educational environment."

Release 4.5 of HyperChem continues Hypercube's practice of coming out with
a newer and better product every 12 months or so, with a simple,
inexpensive upgrade policy. Release 4.5 allows users to perform ab initio
SCF calculations of single points, geometry optimizations, molecular
dynamics, vibrational analysis, and optical spectroscopy, using any
combination of s, p, and d orbitals. Correlation energy calculations at
the MP2 level are also available. The new ab initio calculations are
integrated into HyperChem in a way that is parallel to the semi-empirical
quantum mechanical calculations of earlier releases. Thus it is easy for
the user to visualize ab initio orbital energy plots, electron densities,
etc. For comparison with other platforms and programs, a minimal basis set
wave function calculation for a glycine dipeptide zwitterion takes
approximately 3 minutes on a 90 MHz Pentium computer. "The speed and
simplicity of these HyperChem calculations now make ab initio technology
accessible to everyone," commented Joel Polowin, Manager of Scientific
Support at Hypercube.

While Release 4.5 of HyperChem for Windows is being announced and shown off
in conjunction with the ACS meeting, it is not yet shipping and is still
undergoing last minute beta testing. It is expected to be shipped to
customers within the next 60 to 90 days. However, orders are being taken
now. Hypercube will continue to sell Release 4.0 to those customers who do
not feel they need the enhanced accuracy (and longer computation times) of
ab initio calculations, when compared to Release 4.0"s semi-empirical
quantum mechanical calculations. Hypercube also made a separate
announcement at the ACS meeting that it will, in the near future, begin
marketing an X-Windows/Motif/GL version of HyperChem for computers from
Silicon Graphics, Inc. (SGI). An SGI version of Release 2 of HyperChem was
marketed earlier by Autodesk, Inc.

The commercial price of HyperChem Release 4.5 for Windows is $2595 while
that for Release 4.0 is still $1995. The upgrade from Release 4.0 to
Release 4.5 is priced at $795, although users who purchase Release 4.0
between now and the shipping date of Release 4.5 can obtain the upgrade
for $600. Government and academic discounts of approximately 50% are
available.

BACKGROUND

Hypercube is a privately held scientific software company incorporated in
1985 and headquartered in Waterloo, Ontario, Canada. Its principal product
is HyperChem for Intel-based PCs running Microsoft Windows.Other products
include ChemPlus, a set of extensions to HyperChem, and HyperNMR, a
package that performs a priori quantum mechanical simulation of NMR
spectra. A Windows NT version of HyperChem is also available for the
Digital Equipment Corporation Alpha PC, as are client-server versions of
HyperChem that use UNIX computational servers from Silicon Graphics,
Digital Equipment Corporation, and IBM.

HyperChem is a molecular modeling software product noted for its ease of
use. It is a comprehensive desktop productivity tool for visualizing,
analyzing and communicating information about molecular structures as well
as for performing the calculations of computational chemistry. It is the
most widely-used molecular modeling software for the Microsoft Windows
environment of IBM-compatible PCs.

 ============================================================
 From the  'New Product News'  Electronic News Service on....
 AOL (Keyword = New Products) & Delphi (GO COMPUTING PRODUCT)
 ============================================================
 This information was processed from data provided by the 
 company or author mentioned. For additional details, please 
 contact them directly at the address/phone number indicated.
 All trademarks are the property of their respective owners.
 ============================================================
 All submissions for this service should be addressed to:
 BAKER ENTERPRISES,  20 Ferro Dr,  Sewell, NJ  08080  U.S.A.
 Email: RBakerPC (AOL/Delphi), rbakerpc@delphi.com (Internet)
 ============================================================
