Molecular graphics current state

The HyperChem program from Hypercube Inc. and UniChem from Oxford Molecular can be used as graphic interfaces to Q-Chem. At the time we conducted our tests, it was not yet available on all the platforms listed as being supported. The current version is well designed for ground- and excited-state calculations on small or large organic molecules. 

To facilitate the understanding of chiral recognition at the molecular level, a number of attempts have been made to define minimum criteria in terms of the required intermolecular SO-SA interactions [67-74]. The currently most widely accepted concept is known as the three-point rule [67]. This rule states that for chiral recognition to occur a minimum of three simultaneous interactions between SO and at least one of the enantiomers is required, with at least one of these interactions being stereochemicaUy dependent. This concept is graphically illustrated in Fig. 7.3. 

HyperChem combines molecular computation and visualization tools with a flexible and intuitive graphical user interface. Its computational algorithms enable users to calculate and explore potential energy surfaces for molecular systems, both simple and complex. Energy minimization and transition state search, molecular dynamics, Langevin dynamics, and Monte Carlo calculations are supported, with extensive user control and customization capabilities. This article summarizes methods used to compute potential energy surfaces in HyperChem, and provides references to the literature that describe the theoretical and computational approaches upon which HyperChem s implementation is based. More complete and current information may be obtained from Hypercube s website. 

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