Molworks Software Diseño Molecular

MolWorks is a software tool for computer aided molecular design.

● Multi-platform support

MolWorks can be run on any platform running a JavaTM VM (Virtual machine), such as Windows and Linux (Redhat).

● About modeling

MolWorks can build molecules by drawing them within the Builder Panel. MolWorks can handle 3D molecules. You can clean up molecules by using a simple minimization algorithm. You can easily change atom type and bond order for molecule. You can select Wire/Ball & Stick style. You can handle many molecules by using tab panels.

● Reading molecule files and output files of computational chemistry programs, and saved molecule files

MolWorks can read molecule files (XYZ Format File(*.xyz) & Protein Data Bank File(*.pdb) in Version 2.0) and display molecules within the Builder Panel. In addition, it can read input output files of Gaussian, GAMESS, MOPAC, and Q-Chem, and can analyze and visualize the results. MolWorks also can write molecule files (only XYZ Format File(*.xyz) in Version 2.0) and input files for the programs (see next).

● Pre and Post processors for quantum mechanics programs

MolWorks has interfaces for Q-Chem / Gaussian / GAMESS / MOPAC. MolWorks include a CNDO/2 calculation engine and can display the MO (Molecular Orbital) within the Builder Panel.
MolWorks can convert a Gaussian input data into a Q-Chem input data and create an input data file for Q-Chem.
MolWorks can submit a Gaussian job. (only when Gaussian program is installed locally.)

● Properties Estimation

MolWorks can estimate molecular properties using "Group Contribution Methods" and "Principle of Corresponding States". You can estimate molecular properties and squeeze down the target molecule from the list. MolWorks can display diagram of "Equation of the State" for the molecular mixtures.

System Requirements

Windows 98/2000/NT 4.0/XP (Pentium MMX 233MHz and above)
Linux (Redhat)
45MB hard disk space (including JavaTM VM)
32MB RAM (64MB recommended)
256 color VGA monitor (800x600 or greater)
Ethernet Card or Ethernet Board is necessary.

Nota: el programa está acompañado por el manual correspondiente