MOPAC2009 量子化學軟體
MOPAC2009™ is a completely updated and rewritten version based on the public domain MOPAC® 6 with many bug fixes and several major enhancements added, including the new PM6 method which was parameterized primarily for biochemistry. MOPAC2009™ now includes a linear scaling algorithm for geometry optimizations on systems of up to 15,000 atoms such as proteins, metalloenzymes, and segments of DNA.
Technical:
• NEW, optimize giant molecules up to 15,000 atoms, e.g. proteins
• NEW PM6 parameterization using experimental and ab initio data
• More accurate* heats of formation and geometries
• ALL main group elements & transition metals parameterized
• Serious errors from PM3 and AM1 corrected
• Crystals, surfaces & polymers with periodic boundaries
• FREE to academics
