Build the Structure of Molecules
It is very easy to build up your own molecules in MolWorks. You can
draw
the molecular structure within "Molecule Window". MolWorks also
provides
"Optimizer" for the purpose to relax the structure. It is so easy to
change
element type and bond order with the selection of each atoms and bonds.
Currently,
MolWorks has the capability to display the molecular structure with
wire,
and ball & stick.
Quantum Mechanics Calculation Assistant
BSI migrate the interface for well-known quantum mechanics programs,
like
Gaussian, GAMESS, Q-Chem and MOPAC. You can select the keywords and
options
for calculation from the menu. After you save the input file for
calculation,
it is very easy to submit the calculation on your own PC. MolWorks also
provide
CNDO/2 calculation engine, so you can calculate charge distribution and
display
molecular orbital with the graph of energy level.
Property Estimation
MolWorks has the capability to estimate the properties of the molecules
based on "Group Contribution Method ( Joback method )" and "Principle
of
Corresponding States". You can estimate the properties within a several
seconds.
* Joback, K. G., gS.M. thesis in chemical engineering, Massachusetts
Institute
of Technology, Cambridge, Massachusetts, 1984.
Calcutation for Chemical Engineering
You can get the PVT diagram of not only a pure component but also
mixtures.
System Requirement
Windows XP/Vista/7
MacOS X
Linux(Redhat)
50MB hard disk space (including JavaTM VM)
32MB RAM (64MB recommended)
256 colors VGA monitor (800x600 or greater)
Features of MolWorks 3.0
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