MOPAC (original) (raw)
MOPAC is a popular computer program used in computational chemistry. It is designed to implement semi-empirical quantum chemistry algorithms, and it runs on Windows, Mac, and Linux. MOPAC2016 is the current version. MOPAC2016 is able to perform calculations on small molecules and enzymes using PM7, PM6, PM3, AM1, MNDO, and RM1. The Sparkle model (for lanthanide chemistry) is also available. Academic users can use this program for free, whereas government and commercial users must purchase the software.
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| dbo:abstract | MOPAC is a popular computer program used in computational chemistry. It is designed to implement semi-empirical quantum chemistry algorithms, and it runs on Windows, Mac, and Linux. MOPAC2016 is the current version. MOPAC2016 is able to perform calculations on small molecules and enzymes using PM7, PM6, PM3, AM1, MNDO, and RM1. The Sparkle model (for lanthanide chemistry) is also available. Academic users can use this program for free, whereas government and commercial users must purchase the software. MOPAC was largely written by Michael Dewar's research group at the University of Texas at Austin. Its name is derived from Molecular Orbital PACkage, and it is also a pun on the Mopac Expressway that runs around Austin. MOPAC2007 included the new Sparkle/AM1, Sparkle/PM3, RM1 and PM6 models, with an increased emphasis on solid state capabilities. However, it does not have yet MINDO/3, PM5, analytical derivatives, the Tomasi solvation model and intersystem crossing. MOPAC2007 was followed by the release of MOPAC2009 in 2008 which presents many improved features The latest versions are no longer public domain software as were the earlier versions such as MOPAC6 and MOPAC7. However, there are recent efforts to keep MOPAC7 working as open source software. An open source version of MOPAC7 for Linux is also available. The author of MOPAC, James Stewart, released in 2006 a public domain version of MOPAC7 entirely written in Fortran 90 called MOPAC7.1. (en) MOPAC (Molecular Orbital PACkage) は、MINDO、MNDO、AM1、PM3、PM5、Sparkle/PM3などの半経験的量子力学計算を行うための計算化学ソフトウェアである。Michael Dewarらにより開発された。 古いバージョンであるMOPAC6やMOPAC7はパブリックドメインソフトウェアであったが、MOPAC2016などのバージョンは商用販売されている時期があった。MOPAC7についてはオープンソースとして維持しようという活動があり、Linux向けのオープンソース版が利用可能である。 2006年にJames Stewartにより、Fortran 90で記述されたパブリックドメインバージョンのMOPAC7.1がリリースされた。Stewartは続いて2007年に教育関係者に無償提供されるMOPAC2007をリリースした。 MOPAC2007には新しくSparkle/PM3、RM1、PM6モデルが含まれるが、MINDO/3、PM5などはサポートされていない。MOPAC2007はWindowsおよびLinuxで使用可能である。2008年にはMOPAC2009がリリースされた。2012年にはMOPAC2012がリリースされ、PM7、PM7-TSモデルが追加された。2021年現在、最新のバージョンはMOPAC2016となっている。 2021年8月17日にMOPAC2016の代理店での販売を終了し、Stewartの公式HPから実行バイナリの無料配布（オープンアクセス）が開始された。 (ja) MOPAC (Molecular Orbital PACkage) è un programma usato in chimica computazionale che fa uso di algoritmi semi-empirici di chimica quantistica, come , , , , PM5, , e . È stato sviluppato in gran parte dal gruppo di Michael J. S. Dewar. Le ultime versioni non sono più di pubblico dominio così come lo erano le versioni precedenti MOPAC6 e MOPAC7, tuttavia viene mantenuta disponibile l'ultima versione open source. È disponibile anche una versione open source di MOPAC7 per Linux. L'autore di MOPAC, James Stewart, ha prodotto nel 2006 una versione pubblico dominio di MOPAC7 interamente scritta in Fortran 90, chiamata MOPAC 7.1. Nel 2007 James Stewart ha prodotto MOPAC2007, che è gratuito in ambito accademico. MOPAC2007 include i nuovi modelli Sparkle/AM1, Sparkle/PM3, RM1 e PM6, ponendo maggiore enfasi allo studio dello stato solido. Tuttavia, esso non possiede ancora MINDO/3, PM5, derivati analitici, il modello di solvatazione di Tomasi e l'incrocio intersistema. MOPAC2007 è disponibile sia per sistemi operativi Windows che Linux. MOPAC2009 è stato distribuito dopo MOPAC2007 nel 2008 e presenta molte funzionalità migliorate. (it) |
| dbo:wikiPageExternalLink | http://openmopac.net/manual/index.html http://www.ccl.net/cca/software/LINUX/mopac7/index.shtml http://www.ccl.net/cca/software/MS-DOS/mopac_for_dos/mopac6/index.shtml http://www.ccl.net/cca/software/MS-DOS/mopac_for_dos/mopac7/index.shtml http://www.ccl.net/cca/software/MS-WIN95-NT/mopac6/index.shtml http://www.ccl.net/cca/software/SOURCES/FORTRAN/mopac6_sources/index.shtml http://www.ccl.net/cca/software/SOURCES/FORTRAN/mopac7_sources/index.shtml http://comp.chem.umn.edu/mopac/ http://openmopac.net/Download_MOPAC_Executable_Step2.html http://openmopac.net/mopac.html https://web.archive.org/web/20050416091523/http:/www.cachesoftware.com/mopac/Mopac2002manual/ https://web.archive.org/web/20091126133822/http:/winmostar.com/index_en.html |
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| rdfs:comment | MOPAC is a popular computer program used in computational chemistry. It is designed to implement semi-empirical quantum chemistry algorithms, and it runs on Windows, Mac, and Linux. MOPAC2016 is the current version. MOPAC2016 is able to perform calculations on small molecules and enzymes using PM7, PM6, PM3, AM1, MNDO, and RM1. The Sparkle model (for lanthanide chemistry) is also available. Academic users can use this program for free, whereas government and commercial users must purchase the software. (en) MOPAC (Molecular Orbital PACkage) は、MINDO、MNDO、AM1、PM3、PM5、Sparkle/PM3などの半経験的量子力学計算を行うための計算化学ソフトウェアである。Michael Dewarらにより開発された。 古いバージョンであるMOPAC6やMOPAC7はパブリックドメインソフトウェアであったが、MOPAC2016などのバージョンは商用販売されている時期があった。MOPAC7についてはオープンソースとして維持しようという活動があり、Linux向けのオープンソース版が利用可能である。 2006年にJames Stewartにより、Fortran 90で記述されたパブリックドメインバージョンのMOPAC7.1がリリースされた。Stewartは続いて2007年に教育関係者に無償提供されるMOPAC2007をリリースした。 MOPAC2007には新しくSparkle/PM3、RM1、PM6モデルが含まれるが、MINDO/3、PM5などはサポートされていない。MOPAC2007はWindowsおよびLinuxで使用可能である。2008年にはMOPAC2009がリリースされた。2012年にはMOPAC2012がリリースされ、PM7、PM7-TSモデルが追加された。2021年現在、最新のバージョンはMOPAC2016となっている。 (ja) MOPAC (Molecular Orbital PACkage) è un programma usato in chimica computazionale che fa uso di algoritmi semi-empirici di chimica quantistica, come , , , , PM5, , e . È stato sviluppato in gran parte dal gruppo di Michael J. S. Dewar. MOPAC2009 è stato distribuito dopo MOPAC2007 nel 2008 e presenta molte funzionalità migliorate. (it) |
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