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Classical Force Fields and Methods of Molecular Dynamics

Goddard, William A., III (2021) Classical Force Fields and Methods of Molecular Dynamics. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 1063-1072. ISBN 978-3-030-18777-4.

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The practical size and time scale for QM based MD (QM-MD or AIMD) is 200 atoms for 50 ps. But we want to do MD on systems with 100,000 to 3 million atoms for 100’s of ns. Thus the forces from QM must be replaced for analytic functions that depend directly on distances and angles. The parameters could be trained with QM but better is to develop rules that lead to an acceptable accuracy for wide classes of materials. Thus we developed DREIDING for main group elements (columns 14–17) and later UFF for all elements (up to Lr, Z=103) aimed at inorganic materials. These are aimed at structures but not bond breaking. For bond breaking we developed the ReaxFF and RexPoN FF described in chapter 47.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.
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Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210127-073005665
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107747
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 18:53
Last Modified:06 Jun 2021 06:23

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