MOPAC-PDDG

J. Heyrovsky Institute Prague

Mayelana nalolu hlelo lokusebenza

Ababhali bekhodi: UJames J.P. Stewart (MOPAC 7) Matt Repasky (isandiso sePDDG)

Ikhasi eliyisiqalo: Iwebhusayithi esemthethweni ye-MOPAC® inakekelwa yiStewart Computational Chemistry.
http://openmopac.net/
Ukuguqulwa kwe-PDDG kwekhodi yasekuqaleni kuchazwe lapha.
http://zarbi.chem.yale.edu/doc/pddg/

Umthombo: Imithombo esemthethweni (kuze kufike ku-MOPAC 7.1) iyatholakala kuwebhusayithi esemthethweni.
http://openmopac.net/
Izinguqulo zakamuva (MOPAC2007, MOPAC2009, MOPAC2012, MOPAC2016) aziwumthombo ovulekile. Kukhona amanye amasayithi amaningi asabalalisa ukunambitheka okuthile kwe-MOPAC - CCL ezinqolobaneni zomlando, izigcini zokuzijabulisa, SourceForge, GitHub njll.
http://www.ccl.net/cca/software/MS-DOS/mopac_for_dos/index.shtml http://www.nic.funet.fi/pub/sci/chem/qcpe/mopac6.0/ https: / /sourceforge.net/projects/mopac7/ https://github.com/metapfhor/MOPAC

Inkomba: Stewart, James J.P., Ijenali yokwakhiwa kwamangqamuzana asizwa ngamakhompiyutha 4 (1) (1990) 1-103.
I-Repasky, uMathewu P., Chandrasekhar, J., Jorgensen, W.L., Ijenali ye-computational chemistry 23 (16) (2002) 1601-1622.

Ukusetshenziswa Nokusetshenziswa:
I-MOPAC ingelinye lamaphakheji e-semiempirical athandwa kakhulu futhi aziwayo anika amandla ukubalwa kweMNDO, MINDO / 3, AM1 ne-PM3.

Isiqalo esisheshayo: hlola izincwadi ezifakiwe

Isimo sohlelo:
Iphakheji yamanje iqukethe i-MOPAC-PDDG binaries based on MOPAC 6 eyenzelwe amapulatifomu athile wehadiwe le-Android futhi aguqulwa ukuze isebenze kumadivayisi ejwayelekile, amasheya. Uhlelo lokusebenza lidinga imvume yokufinyelela kwisitoreji sefayela. Isebenza ngokungaxhunyiwe ku-inthanethi ngokuphelele futhi ayiqukethe izikhangiso.

Ilayisense:
Lokhu kusakazwa kukhishwa mahhala kwa-Mobile Chemistry Portal nase-Google Play Isitolo ngemvume yomusa kaJames Stewart noJulian Tirado-Rives. Siyabonga futhi nge-metapfhor (GitHub, https://github.com/metapfhor/MOPAC) ngefomu elilungiselelwe-lokuhlanganisa lekhodi yomthombo ye-MOPAC 7.
Ngemininingwane eminingi ngamalayisense esoftware esetshenzisiwe, sicela ubheke ifayela le-README elihlanganisiwe namafayela welayisense ahambisanayo ngaphakathi kwephakeji.

Xhumana:
Ukuhlanganiswa kwekhodi yomthombo ye-Android / Windows kanye nokuthuthukiswa kohlelo lokusebenza lwe-Android / Windows kwenziwa ngu-Alan Liška ([e-mail]) noVeronika Růžičková ([e-mail]), J . Heyrovský Institute of Physical Chemistry of the CAS, vvi, Dolejškova 3/2155, 182 23 Praha 8, Czech Republic.
Iwebhusayithi: http://www.jh-inst.cas.cz/ ~liska/MobileChemistry.htm

Yini entsha

Updated interactive GUI.