Package ambit2.mopac

Class Summary

Class	Description
AbstractMopacShell	Runs OpenMopac as an external executable and reads the results back.
DescriptorMopacShell	Used by DescriptorMopacShell Invokes mopac.exe from Mopac 7.1 http://openmopac.net/Downloads/Downloads.html. Doesn't work for molecules with number of heavy atoms > 60, number of all atoms > 120.
Mopac7Reader	Reads MOPAC output, extracts several electronic parameters and assigns them as a molecule properties. parameters "NO.
Mopac7Writer	Prepares input file for running MOPAC by AbstractMopacShell Optimization is switched on if there are no coordinates.
MopacOriginalStructure	Same as DescriptorMopacShell, but with default options to use the original structure and skip optimisation.
MopacShell	Runs MOPAC and smi2sdf + mengine as means to generate the starting 3D structure
MopacShellBalloon
MopacShellOB
MopacUtilities	Some utilities and helper functions for the work with MOPAC