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Own Modelling Software

The program system we developed for our modelling purposes is based on the full-featured modelling program MOBY. It provides tools for

  • visualization
  • generation and modification
  • analysis of geometric and electronic properties
  • conformation analysis, optimization and molecular dynamics simulation

of molecular structures as diverse as organometallic catalysts, proteins and liquid mixtures. As computational tools molecular mechanics and semi-empirical quantum mechanics are available.

MAXIMOBY has been designed as a batch-oriented extension to MOBY. It offers all the tools of MOBY that do not require graphics in a faster hardware independent implementation for large scale studies in computational chemistry.

While MOBY is currently supported on Linux/PC hardware only, MAXIMOBY is also working on a multi-processor SGI and can easily be transferred to other platforms.
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