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Classical Approach to Constrained and Unconstrained Molecular Dynamics

by Ajith Gunaratne
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Current price ₹5,587.00
Original price ₹8,036.00
Original price ₹8,036.00
Original price ₹8,036.00
(-30%)
₹5,587.00
Current price ₹5,587.00

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Book cover type: Paperback
  • ISBN13: 9781984535870
  • Binding: Paperback
  • Subject: N/A
  • Publisher: Xlibris Us
  • Publisher Imprint: Xlibris Us
  • Publication Date:
  • Pages: 146
  • Original Price: USD 81.99
  • Language: English
  • Edition: N/A
  • Item Weight: 377 grams
  • BISAC Subject(s): Life Sciences / Molecular Biology, Research, and Distributed Systems / General

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.

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