Classical Approach to Constrained and Unconstrained Molecular Dynamics

By:

Ajith Gunaratne

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Paperback / softback

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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.

Release date Australia

July 21st, 2018

Author

Ajith Gunaratne

Audience

General (US: Trade)

Pages

146

Dimensions

216x216x10

ISBN-13

9781984535870

Product ID

28279892

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Classical Approach to Constrained and Unconstrained Molecular Dynamics

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