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.
By:
Ajith Gunaratne Imprint: Xlibris Us Dimensions:
Height: 216mm,
Width: 216mm,
Spine: 10mm
Weight: 376g ISBN:9781984535870 ISBN 10: 1984535870 Pages: 146 Publication Date:21 July 2018 Audience:
General/trade
,
ELT Advanced
Format:Paperback Publisher's Status: Active