|MolWorks is an integrated software tool for molecular design. MolWorks supports a molecular builder and pre/post interface to quantum
mechanics calculation software, such as Gaussian, MOPAC and GAMESS. MolWorks also estimates properties of the molecules. MolWorks is programed with Java language.
Features of MolWorks:
- 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.
- Calcutation for Chemical Engineering
You can get the PVT diagram of not only a pure component but also mixtures.