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The CAChe molecular mechanics calculations allow you to use classical methods to optimize the geometry of molcules that you construct. This yields information about the bond distances and angles in your compound. Information about the differences in steric energies associated with different conformations of your molecule can also be obtained. The CAChe molecular mechanics calculations use an augmented version of Allinger's MM2 force fields. The calculations will also allow you to enter your own force fields for customization. This method uses atoms as spheres and bonds as springs. Force fields are used to describe the stretching, bending and twisting of bonds as well as Van der Waals and hydrogen bonding interactions. Electrostatic interactions are also considered. The molecular mechanics calculations sum all of these terms to give you a total steric energy for your molecule. The calculation can minimize this steric energy by adjusting the geometric parameters of your chemical system. This is the fastest method for optimizing the geometry of your system but can result in the structure for a local rather than the global energy minimum.
CAChe Reference:
Allinger, N. L., J. Am. Chem. Soc. 1977, 99, 8127.
Detailed information on Molecular Modeling is available at the NIH Molecular Modeling Home Page
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| Overview of the CAChe screen |