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Classical Approach to Constrained and Unconstrained Molecular Dynamics

Classical Approach to Constrained and Unconstrained Molecular Dynamics

Paperback

BiologyGeneral ComputersGeneral Mathematics

Publisher Price: $81.99

ISBN10: 1984535870
ISBN13: 9781984535870
Publisher: Xlibris Corp
Published: Jul 21 2018
Pages: 146
Weight: 0.83
Height: 0.38 Width: 8.50 Depth: 8.50
Language: English
In this book, we propose a penalty-function method for constrained molecular dynamics simulation by defining a quadratic penalty function for the constraints. The simulation with such a method can be done by using a conventional, unconstrained solver only with the penalty parameter increased in an appropriate manner as the simulation proceeds. More specifically, we scale the constraints with their force constants when forming the penalty terms.

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