Classical Approach to Constrained and Unconstrained Molecular Dynamics
by
Book Details
Language :
English
Publication Date :
7/20/2018
Format :
Softcover
Dimensions :
8.5x8.5
Page Count :
146
ISBN :
9781984535870
Format :
E-Book
Dimensions :
N/A
Page Count :
146
ISBN :
9781984535863
About the Book
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.