Computer graphics laboratory application

However, the appreciation of the role of computers in science is developing rapidly. For example, the introduction of more powerful computers with integral graphics facilities have led to significant applications in chemistry (see a number of general articles which have appeared on the use of mini- and microcomputers as workstations in chemical laboratories [3-5]). 

An instrument that has transformed chemistry, just as it has transformed life in general, in recent decades is the computer. Just about all laboratory procedures, except the most primitive, are controlled by computers. As we have just seen, computers are intrinsic to X-ray crystallography, and are essential to the interpretation of diffraction patterns. They are also essential to modern NMR, where special techniques are used to observe the spectrum and need extensive mathematical manipulation to mine for the actual spectrum. There is, however, an application of computers in their own right, that of the computation and graphical portrayal of molecular structures. This is the field of computational chemistry . 

For the various practical courses, the Department of Chemistry offers a computer-laboratory equipped with some 25 Silicon Graphics workstations. This laboratory is also accessible to students wishing to work on projects by themselves. All students, upon registration, obtain a user-ID which gives them access to the software installed on these workstations (MAPLE, MATHEMATICA, and application software used in courses such as UNICHEM, MACROMODEL, or GROMOS ), and to services such as electronic mail and the World Wide Web. 

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