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ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems. http://www.scm.com |
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A program for molecular orbital analysis. It calculates the MO compositions of the constituent chemical fragments from the output files of various quantum-chemical packages, analyzes chemical bonding using overlap populations, and generates density-of-states spectra. License required. http://www.sg-chem.net/ |
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A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics. http://www.planaria-software.com/ |
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Simulates complex chemical kinetics in reacting flow. http://www.chemkin.com/ |
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Commercial conformational searching and analysis tools for Linux, Mac OS X, and Windows. Compatible w/CAChe, ChemOffice, and Amber. Screen shots, data sheet, ordering, and trial versions available. http://www.conflex.us/ |
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Molecular Design Software Suite for Irix, Linux, and Windows. Includes features such as structure generation, molecular mechanics, conformational search, molecular dynamics, and similarity analysis. Free for academic users. http://www.moloc.ch/ |
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Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available. http://www.webmo.net/ |
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