MOPAC

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Description

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. MOPAC2009 is MOPAC2007 plus the MOZYME function. MOZYME is a linear-scaling SCF method that allows systems of up to 15,000 atoms to be modeled.

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
  • FREE to academics

Availability

Program is actually available in version MOPAC2009 and MOPAC2012. It is required to accept non-commercial use of the software. Available modules:

mopac2016
mopac2016-gpu
mopac2012
mopac2009

Use

Load module (module add mopac2009) and run program.

Documentation

On-line documentation is available.

Supported platforms

Linux

Program administrator

meta@cesnet.cz

Homepage

URL: http://openmopac.net/
page for academic users: http://openmopac.net/index.html