Facio: New Computational Chemistry Environment for PC GAMESS

Masahiko SUENAGA

Department of Chemistry, Faculty of Sciences, Kyushu University
812-8581 Hakozaki 6-10-1, Higashi-ku, Fukuoka Japan

(Received: August 23, 2004; Accepted for publication: November 2, 2004; Published on Web: December 28, 2004)

A new computational chemistry environment (Facio) for PC GAMESS has been developed. In the environment, molecular modeling, preparation of GAMESS input file, execution of GAMESS calculation and visualization of the results are facilitated with GUI (graphic user interface). Molecular models are displayed as fine 3D graphics based on OpenGL technology. Molecular modeling features are compared to those of commercially available softwares. Isovalue surface of molecular orbitals, total electron density and electrostatic potentials are viewed as mesh surface. IR/Raman intensities are represented as simulated spectra and normal modes of vibrations are shown as animated graphics. All the features needed for computational chemistry are integrated in this software.
Besides the above functions, Facio can make models of polypeptides or polynucleotides with collaboration with Tinker, the molecular mechanics and dynamics package and can make a molecular surface with the help of MSMS, the software for the calculation of solvent-excluded surface. Further, it can serve as PDB file viewer for biopolymers, such as protein and nucleic acid, since the native molecular format of Facio is PDB (protein data bank).

Keywords: Molecular modeling, GAMESS, Computational chemistry, OpenGL


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