An Integrated Approach HyperChem offers a truly integrated approach to structure optimization, providing efficiency, clarity and ease of use. Optimization choices, such as termination conditions, frequency of screen update, and choice of algorithm, may be set in exactly the same way for all methods and all optimization algorithms. The visual feedback on optimizations is provided in a consistent manner across methods. The user retains full ability to rotate and translate the molecule while an optimization is in progress. Selections HyperChem makes extensive use of the ability to select a part of a system.
Selections bring additional capabilities to the system in the context of optimizations.
HyperChem treats the unselected portion as a potential to be included in the quantum calculation. In this way, HyperChem allows the user to carry out quantum calculations on parts of a large system while still retaining the influence of the rest of that system. Selections enable you to build in restraining forces for distances, angles and dihedral angles between atoms that need not be bonded. Atoms can also be tethered to points in space. HyperChem's extensive structure optimizing capabilities provide an effective route for exploring the structure of docked systems.