(Download) "Classical Approach to Constrained and Unconstrained Molecular Dynamics" by Ajith Gunaratne * eBook PDF Kindle ePub Free

eBook details

Title: Classical Approach to Constrained and Unconstrained Molecular Dynamics
Author : Ajith Gunaratne
Release Date : January 21, 2018
Genre: Life Sciences,Books,Science & Nature,
Pages : * pages
Size : 4088 KB

Description

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.