Published at LXer:

I've realized I've missed out on a huge area of computational science—chemistry. Many packages exist for doing chemistry on your desktop. This article looks at a general tool called avogadro. It can do computations of energy and gradient values. Additionally, it can do analysis of molecular systems, interface to GAMESS and import and export from and to several file formats. There also are lots of options for generating pretty pictures of your totally new molecule that you hope will revolutionize the chemical industry.

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