Computational Chemistry and Molecular Modeling Laboratory
LABORATORY CAPABILITIES
The Laboratory for Computational Chemistry and molecular modeling has three Silicon Graphics OCTANE computers. It is networked to an SGI Origin 2000 12 processor machine, and can access computers at remote locations including the NCSA. Access to remote locations is possible over the vBNS. The Laboratory has several software packages suitable for molecular modeling including SYBYL, CoMFA, Insight2000, Charmm, and AMBER. The Laboratory facilities can be used on-site or accessed remotely. Small molecules can be studied by either quantum mechanical or molecular modeling methods. For higher level calculations, the Laboratory is running Gaussian98, Q-Chem, and HyperChem. Larger molecules, especially those of biological interest, can be studied by molecular mechanics and molecular dynamics.