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The CAChe molecular dynamics program uses a classical approach to model motion in molecules. It allows motion of atoms as a function of temperature, time and defined variations in bond distances and bond angles. This program is useful in giving your molecule the necessary energy to escape local energy minima. Other uses include analyzing the energy of a variety of defined conformations of your system to define structure-energy relationships. The CAChe molecular mechanics program uses the same augmented version of Allinger's MM2 force fields utilized in the molecular mechanics calculations. The molecular dynamics program approximates the movement of atoms and generates energy profiles as geometric parameters are varied. The results of this program yield energy maps with coupled molecular visualization to allow you to see how the energy varies as the molecular geometry is varied.
CAChe references:
McCammon, J. A., Harvey, S. C., Dynamics of Proteins and
Nucleic Acids, Cambridge University Press, 1987.
Detailed information on Molecular Modeling is available at the NIH Molecular Modeling Home Page
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| Overview of the CAChe screen |