Classical Approach to Constrained and Unconstrained Molecular Dynamics (Paperback) (ISBN-13: 9781984535870)

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.

Author: Ajith Gunaratne
ISBN-10: 1984535870
ISBN-13: 9781984535870
Publisher: Xlibris Us
Language: English
Published: 07/21/2018
Pages: 146
Format: Paperback
Weight: 0.83lbs
Size: 8.50h x 8.50w x 0.38d