A New Tool for Research and Teaching

Molecular Modeling and Simulation Kit (MaSK) is the software that is useful in the visualization of various molecular properties calculated by either GAMESS/Firefly or Gaussian computational chemistry programs.

The goal in building this program was to make it as simple as possible for a beginner or student to use yet full of features to satisfy most researchers who need to visualize various calculated properties and create inputs for new jobs. Thus, the resulting interface of the MaSK is simple and clean: in most cases there is a maximum of one additional window open to control visualized properties. At the same time MaSK is a powerful visualization software allowing users to visualize optimizations, molecular vibrations, molecular orbitals, electron and spin densities, molecular electrostatic potential, dipole moment, etc.

In addition, MaSK can serve as a complete interface for GAMESS. MaSK can be used to create, modify and set options for the GAMESS input files. User can also run PC GAMESS/Firefly job and control its execution without ever leaving MaSK interface. Thus, when bundled with freely available PC GAMESS (Firefly), MaSK makes an ideal aid in teaching Quantum or Computational Chemistry and in research as well.

Author: Yevgeniy Podolyan.

If you use MaSK in your research, please cite

Y. Podolyan, J. Leszczynski. MaSK: A Visualization Tool for Teaching and Research in Computational Chemistry. Int. J. Quantum Chem. 2009, 109(1), 8-16.

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