Swain Library News

MOPAC2009™ is a general-purpose semi-empirical quantum mechanics package for the study of chemical properties and reactions in gas, solution, or solid-state. This premier molecular computation application features a number of widely-used, semi-empirical methods and allows you to compute properties and perform energy minimizations, optimize to transition states, and compute properties. It supports MOPAC sparkles, has an improved user interface, and provides faster calculations.

New for MOPAC2009™, The MOZYME function. This is a linear-scaling SCF technique suitable for modeling
proteins:

• Optimize systems of up to 15,000 atoms, e.g. proteins
• NEW PM6 parameterization from experimental & ab initio
• More accurate heats of formation and geometries
• ALL main group elements & transition metals
• Serious errors from PM3 and AM1 corrected
• Crystals, surfaces & polymers with periodic boundaries

System Requirements: Windows 2000 SP4, XP Pro SP2 (32 bit only), Vista Business and Ultimate (32 bit
only).

FREE to academics. Request License Key.

Posted on Thursday, July 23rd, 2009 at 10:12 am

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