Computer software Hypercube

Hypercube s HyperChem is the best-known computational chemistry software package developed in Canada and marketed worldwide. Hypercube, Inc., the brainchild of Neil Ostlund, was incorporated in February 1985. The company has a headquarters in Waterloo, Ontario, adjacent to the University of Waterloo, but moved most of its operations to Gainesville, Florida, in 1997. 

New machine architectures are performing remarkably, provided the software can be written to use the architecture. Hypercube computers available commercially are multidimensional arrays of hundreds of computers, each with the power of a microvax. 

Today, quantum chemistry calculations are carried out on a wide range of machines and architectures from a personal computer to a state-of-the-art supercomputer. To date, the vast majority of computational chemists have been content to use general purpose computers in their work designing software to exploit the capabilities of commercially available machines. However, as long ago as 1977 in a volume entitled Personal Computers in Chemistry, published by the American Chemical Society, Neil Ostlund of Hypercube Inc., expressed the view that chemists should be involved in the construction of the machines that they use ... 

On the other side, the chemical stmctures of the molecules of Figure 3.45 were computed by the Hyper Chem Software (7 Release version) (Hypercube, 2002) providing that their 3D stmctures were optimized by AMI semiempirical calculation while molecular d5mamics involved the Polak-Rebier algorithm to reach to 0.01 root mean square gradient. The results are as well displayed in Table 3.72 as LogP, POL, and for the hydrophobic, electronic and steric parameters of Eq. (11), respectively. 

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