info@infothermde

ARTIST
Structure Editor Structure Data Base Automatic Group Assignment and Property Estimation from Structure
FIZ CHEMIE Berlin Franklinstrae 11 D-10587 Berlin Tel.: +49 (0) 30 39977-118 Fax: +49 (0) 30 39977-132 E-Mail: info@infotherm.de Web: www.chemistry.de
Contents
Introduction................................................................................................................................................ 3 The Main User Interface............................................................................................................................ 4 The Menus.............................................................................................................................................5 The File Menu...................................................................................................................................5 The Edit Menu.......................................................................................................................................9 The View Menu...................................................................................................................................11 The Window Menu..............................................................................................................................11 The Calculate Menu............................................................................................................................ 12 Drawing Structures.................................................................................................................................. 13 Fragment Management............................................................................................................................ 15 Automatic Group Assignment................................................................................................................. 17 Estimation of Properties...........................................................................................................................20 Storing Results in the ParameterDB....................................................................................................22 Storing Results as Aspen INP File...................................................................................................... 23 Reaction Enthalpy.................................................................................................................................... 25 Search of Heats of Formation in the Dortmund Data Bank................................................................ 26 Activity Coefficients................................................................................................................................ 28 MOPAC, Tinker, RasMol........................................................................................................................ 30 MOPAC ..............................................................................................................................................30 Tinker.................................................................................................................................................. 31 RasMol................................................................................................................................................ 31 Model Quality.......................................................................................................................................... 32 Appendix.................................................................................................................................................. 34 File Formats.........................................................................................................................................34 The CTC File Format..................................................................................................................... 34 List of References ................................................................................................................................... 39

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