Software Review Alchemy 2000 - Cherwell Scientific Publishing

Alchemy 2000's user interface provides an easy to use tool for the drawing and manipulation of chemical structures. Interactive molecule building for organic, organometallic and inorganic molecules and peptides is convenient and straightforward as one would expect with this sort of state-of-the-art PC-based package. The display and real-time manipulation of skeletal, tube, ball and spoke and space-filling molecular models is adequate although I found the model builder a little quirky. The molecular mechanics minimisation methods provided for preliminary structure refinement are effective and run quickly (proteins up to the size of alanine were modelled) on a 133 MHz Pentium .

On the demo version that I tested, the MOPAC 6 semi-empirical molecular orbital module implementation had a few minor bugs associated with the setting up of thermochemical calculations, via specific keyword options, which I trust will have been eliminated in the full release version. The MNDO-PM3 method is run independently of MOPAC from the main menu and allows single-point energy calculations and geometry optimisations to be performed although vibrational frequencies, heat capacities and entropies are not computed, i.e., the FORCE keyword is not included in the default settings. If PM3 is to be given its own location on the main menu bar, then I feel that it ought to have all its features accessible from its drop-down menu.

Overall Alchemy 2000 is a good, although somewhat expensive educational tool. It provides a well integrated introduction to the world of desktop molecular modelling.

Nick Maung,

North East Wales Institute

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