A new rigid motion algorithm for MD simu
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Reinhart Ahlrichs; Stefan Brode
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Article
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1986
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Elsevier Science
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English
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A new algorithm is developed to integrate Newton's equations for rigid molecules in MD simulations. The procedure integrates the equations for the center of mass and the principal axes of the moment of inertia tensor with the aid of the Verlet algorithm. Explicit equations are derived and complicati