๐”– Bobbio Scriptorium
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Blair new MD for Invensys

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
32 KB
Volume
2003
Category
Article
ISSN
0262-1762

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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