CCL: MOPAC2009, new release, optimizes up to 15,000 atoms

[David Gallagher <gallagher.da%a%gmail.com>]

 MOPAC2009, new release, optimizes up to 15,000 atoms

 The ability to model enzyme reactions, optimize whole proteins,
 segments of DNA, and other large systems is now available with the newly
 released MOPAC2009. 

 Conventional semiempirical quantum chemistry scales in both time and
 memory usage as the third power (cube) of the number of atoms, which sets
 the practical limit to about 1,000 atoms.  The linear scaling
 algorithm, MOZYME, now integrated into MOPAC2009, extends the size limit
 for geometry optimization to about 15,000 atoms, and for SCF to 18,000
 atoms, with dramatic increases in computational speed for any molecule
 larger than about 100 atoms.  With MOZYME, a molecule of 1,000 atoms
 runs about 60 times faster and uses only 7% of the memory when compared
 to conventional MOPAC.  

 The keyword, MOZYME, works with most MOPAC functionality, including the
 new PM6 method which was parameterized primarily for biochemical
 systems.  MOPAC2009 is still free for academic non-profit use. 
 For further information please see:
 
 http://www.cacheresearch.com/mopac.html

 David Gallagher
 CACheResearch.com