MOBY - Molecular Modelling on the PC

MOBY makes the functions of molecular modelling available on inexpensive standard PCs. Its functions approach those of similar programs for workstations: - 3D graphic display for up to 2000 centers, - reading and writing of standard structure file formats, - independent manipulation of freely definable fragments, - structure and property comparison, - force field calculations with geometry optimization and conformational analysis, - molecular dynamics simulation and semiempirical quantum chemical calculations. - printer-output. The following functions are new in Version 1.5: - online help function, - user defined geometry libray with sample structures, - in addition to MNDO and AM1 calculations, the HMO method for pi-electron systems is introduced, - display of IR spectra and normal coordinates, UV/VIS spectra, MO schemes and equipotential surfaces. In addition, mouse control has been considerably extended and the sequence of the operation menu items has been restructured. MOBY has been successfully applied in teaching and instruction. With its many functions and its well-coordinated calculation parameters it is also suitable for research projects and as a front end to mainframe computers for display and manipulation.