MOPAC

                             MOPAC2009™

MOPAC2009™ with giant molecule capability released November 2008

MOPAC2009™ is the successor to a MOPAC2007™, 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^®, Linux and Macintosh 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, 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.

                                                                    more details...

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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
                                                             *compared to AM1, PM3 and some ab initio methods

          Brochure, MOPAC2009 (PDF)

          Graphical user interfaces for MOPAC2009

          Background information on MOPAC2009

          Technical information on PM6

          Current version number & release notes

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SALES (MOPAC)

Commercial & Government sales inquiries
   Worldwide: CAChe Research   Email: Mopac@CACheResearch.com
   India:          Seascape              Email: sunil@seascapelearning.com
   Japan:        Ryoka Systems     Email: support@rsi.co.jp
   China:        Hongcam               Email: sales@hongcam.com.cn
   Brazil:        PIC Informática       Email: vendas@picinfo.com.br

Academics:   Free Downloads...

Pricing
   MOPAC2009™ is available as a standalone command-line driven
   application for Windows®, Linux and Macintosh. For versions of
   MOPAC2009™ bundled with graphical user interfaces, click here.

* The free Academic license is only for non-profit, non-proprietary use, and needs to be renewed annually.

**Annual Support includes prompt responses to email questions, usually within two working days, and software version updates (including MOPAC2009™) when available. Current MOPAC2007™ and MOPAC2009™ customers without a Support contract, may upgrade to the latest version for 50% of the current list price.

Multi-core single-chip processors (e.g. dual core and quad-core) are considered as 1 CPU for MOPAC licensing purposes.

A legacy copy of MOPAC2007™ (final version 8.301) is available on request.

License Agreement
   MOPAC2009 uses a click-thru end-user license agreement
   Click here to see a copy

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SUPPORT (MOPAC)

          Installation, FAQs, & troubleshooting

          Online manual

          Web support request form         Email support request

          Release notes & current version number

          Download latest version of MOPAC

          Download MAKPOL, a free utility for constructing extended solids from
          a unit cell for input into MOPAC

          Download BZ, a free utility for analysing Brouillin Zone band structure
          in the output of MOPAC calculations on solids

Bibliography for PM6, MOPAC2007, & MOPAC2009

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements, James J. P. Stewart, J Mol Model (2007) 13:1173–1213, DOI 10.1007/s00894-007-0233-4

Application of the PM6 method to modeling the solid state, James J. P. Stewart, J Mol Model (2008), DOI 10.1007/s00894-008-0299-7

Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary? T Puzyn, N Suzuki, M Haranczyk, J Rak; J. Chem. Inf. Model., May (2008), DOI 10.1021/ci800021p

Modeling of Triazolic Fungicide Inhibitors Binding with Iron-Containing Sterol 14a-Demethylase with the PM6 Semiempirical Method, JG Rocha, CMR Sant’Anna, 4th Brazilian Symposium on Medicinal Chemistry, BrazMedChem 2008

Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes, A Alparonea, V Librando, Z Minniti; Chemical Physics Letters, Vol 460, Issues 1-3, 20 July 2008, P. 151-154
DOI:10.1016/j.cplett.2008.05.028

Theoretical exploration of the cooperative effect in NMF–NMF–amino acid residue hydrogen bonding system (compares PM6 and ab initio methods), Xichen Li et al, Phys. Chem. Chem. Phys., 2008, 10, 5607 - 5615, DOI: 10.1039/b804291h

Application of the PM6 method to modeling proteins, James J. P. Stewart, J Mol Model, 10 Dec 2008, DOI 10.1007/s00894-008-0420-y

Google Scholar listing for 'PM6', 'MOPAC2007', and 'MOPAC2009'

MOPAC2009™ (Windows, Linux, Mac)	*Acad.**	Govt.	Comm.
1 permanent license (1 CPU)	Free	$2,500	$5,000
1-year Support** & updates (1 CPU)	$1,000	$1,000	$1,000
5 permanent licenses (5 CPU)	-	$5,000	$10,000
1-year Support** & updates (5 CPU)	-	$2,000	$2,000
Annual site-license & support	-	$5,000	$10,000
Source code site-license	$5,000	$10,000	$20,000