pc-chem.info

MO/MM計算プログラム

OpenMOPAC [ http://openmopac.net/ ]
RM1(MOPAC) [ http://www.rm1.sparkle.pro.br/ ]
GAMESS(US) [ http://www.msg.chem.iastate.edu/gamess/ ]
Firefly (PC GAMESS) [ http://classic.chem.msu.su/gran/gamess/ ]
ORCA [ http://www.thch.uni-bonn.de/tc/orca/index.php ]
TINKER [ http://dasher.wustl.edu/tinker/ ]
ProteinDF / ABINIT-MP [ http://www.ciss.iis.u-tokyo.ac.jp/index.php ]

計算の入力作成・実行・出力可視化を行うGUI

Winmostar [ http://winmostar.com/ ]
Facio [ http://www1.bbiq.jp/zzzfelis/ ]
Molekel [ http://molekel.cscs.ch//wiki/pmwiki.php ]
Molden [ http://www.cmbi.ru.nl/molden/ ]
MacMolPlt [ http://www.scl.ameslab.gov/~brett/MacMolPlt/ ]
Jmol [ http://jmol.sourceforge.net/ ]

Posted by: s2k | Date: 06/12/24, 11:22 | PL | Comment (0)

計算関連情報

EMSL Basis Set Exchange [ https://bse.pnl.gov/bse/portal ]
TURBOMOLE Basis Set Library [ http://bases.turbo-forum.com/TURBOMOLE_BASISSET_LIBRARY/tbl.html ]
Minnesota Database Collection [ http://comp.chem.umn.edu/database/ ]
CCCBDB (Computational Chemistry Comparison and Benchmark DataBase) [ http://srdata.nist.gov/cccbdb/default.htm ]
GMTKN24 (A database for general main group thermochemistry, kinetics, and non-covalent interactions) [ http://toc.uni-muenster.de/GMTKN/GMTKNmain.html ]
BEGDB (Benchmark Energy & Geometry Database) [ http://www.begdb.com/ ]
Prof. Mark E. Casida's Web Page [ http://dcm.ujf-grenoble.fr/PERSONNEL/CT/casida/ ]
日本コンピュータ化学会 [ http://www.sccj.net/ ]
情報計算化学生物学会(CBI) [ http://www.cbi.or.jp/ ]
分子モデリング研究所 [ http://www.h6.dion.ne.jp/~k-sugino/ ]
Computational Organic Chemistry Blog [ http://comporgchem.com/blog/ ]
Molecular Modeling Basics [ http://molecularmodelingbasics.blogspot.com/ ]
CONFLEX iNSIDE [ http://conflex6.blogspot.com/ ]
ecMolecule Blog [ http://www.emolec.com/blog/index.php ]

一般化学情報/その他

生活環境化学の部屋 [ http://www.ecosci.jp/ ]
Chem-Station [ http://www.chem-station.com/ ]
有機化学美術館 [ http://www.org-chem.org/yuuki/yuuki.html ]
有機化合物のスペクトルデータベース [ http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi ]
NIST Chemistry WebBook [ http://webbook.nist.gov/chemistry/ ]
Organic Chemistry Info [ http://www.chem.wisc.edu/areas/organic/index-chem.htm ]
The Organometallic HyperTextBook [ http://www.ilpi.com/organomet/index.html ]
Virtual Textbook of Organic Chemistry [ http://www.cem.msu.edu/~reusch/VirtualText/intro1.htm ]
群論入門 [ http://www2.ueda.ne.jp/~narita/ ]
量子化学のおもちゃ箱 [ http://homepage2.nifty.com/qctoybox/ ]
computational chemistry のこと [ http://sauber.blog70.fc2.com/ ]

Posted by: s2k | Date: 06/12/24, 11:39 | PL | Comment (0)

s2kがお世話になっている方々

こども省(本間さん＠生活環境化学の部屋)
[ http://d.hatena.ne.jp/ecochem/ ]
化学者のつぶやき(ブレビコミンさん他＠Chem-Station)
[ http://www.chem-station.com/blog/ ]
有機化学美術館・分館(佐藤さん＠有機化学美術館)
[ http://blog.livedoor.jp/route408/ ]
分子モデルMOL-TALOU(モル・タロウ)
[ http://www.talous-world.com/ ]

Posted by: s2k | Date: 07/09/08, 13:58 | PL | Comment (0)