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MOPAC2009 量子化學軟體​​​​​


MOPAC2009 is the successor to MOPAC2007 and includes the new capability to optimize systems of up to 15,000 atoms, such as proteins.

MOPAC2009 is a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions. It is used by chemists and biochemists for both research and teaching, and runs on Windows® and Linux platforms.

MOPAC2009™ is a completely updated and rewritten version based on the public domain MOPAC® 6 with many bug fixes and several major enhancements added.  MOPAC2009 was developed independently of any commercial versions of MOPAC®.  Customers with MOPAC2007 support will be able to upgrade to MOPAC2009 at no cost.

  • Optimize giant molecules up to 15,000 atoms, e.g. proteins
  • 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

MOPAC2009 的繼承了 MOPAC2007 的功能並且優化至高達 15,000 個原子,如蛋白質等新能力。

MOPAC2009 是能對化學性質和化學反應做量子模型預測與計算的化學軟件。它能被化學家和生物化學家拿來做研究和教學使用,並且運行在 Windows 和 Linux 平台。

MOPAC2009™ 增加了許多 bug 修復和幾個主要的改進:

  • 優化大分子至高達15000原子,例如蛋白質
  • 用實驗和從頭計算PM6參數數據
  • 形成更準確的幾何形狀計算
  • 所有主族元素與過渡金屬參數
  • PM3和AM1嚴重錯誤更正
  • 水晶、表面及聚合物、週期性邊界