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NPACI Tools for Physical Sciences

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Chemistry

• VASP -- quantum-mechanical molecular dynamics package, multi-atomic chemical reaction modeling software
  http://www.npaci.edu/envision/v15.3/ceder.html
  
  
• GAMESS (General Atomic and Molecular Electronic Structure Systems), a quantum chemistry program that solves the Schrödinger equation at various levels. The software allows for analysis of energy-minimized structure of a molecule, reaction path trajectories, 3-D molecular electrostatic potential maps, and 3-D molecular orbital data (http://www.sdsc.edu/~kimb/Software.html)
  
  
• POLYRATE (calculation of rate constants and tunneling probabilities in chemical reactions), MORATE (computation of rate constants from potentials and gradients) (http://www.sdsc.edu/chemdyn/soft.html)

Physics

• Computational Fluid Dynamics modeling; Reacting droplet flow: http://www.npaci.edu/enVision/v15.4/mashayek.htm

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