MOBY - Molecular Modelling on the PC
Version 1.5 with handbook in English
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Beschreibung
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 andwriting of standard structure file formats,
- independent manipulation of freely definable fragments,
- structure and property comparison,
- forcefield calculations with geometry optimization and
conformational analysis,
- molecular dynamics simulation and semiempirical quantum
chemical calculations.
- printer-output.
The following functions are newin 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 hasbeen 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
computersfor display and manipulation.
MOBY is a software program with which molecular modelling on an industrial standard personal computer is possible. Its functions approach those of similar programs for workstations. Version 1.5 offers some extra important functions to those of its predecessor. In addition, mouse control has been considerably extended and the sequence of the operator menus has been made easier to follow. The handbook has been revised.
Autor*in
Udo Höweler
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Molecular Modelling Molekül Modell Software Molekül Simulation Software