Abstract
We describe an approach based on projection methods for the calculation of angle-bending and torsional forces in molecular dynamics simulations. These forces are important in molecular dynamics simulations of systems containing polyatomic molecules. A significant speedup can be achieved using projection methods, because they require fewer high-cost operations than traditional crossproduct methods. Initial tests on a Cray X-M P show factors of 7 and 2.5 increase in speed for the calculation of angle-bending and torsional forces, respectively, relative to a comparable cross-product formulation. Our analysis of projection methods for calculating intramolecular angle-dependent forces provides a framework for the development of efficient programming structures.
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