AbInitioMolecular Dynamics Applied to Molecular Systems
作者:
Paul A. Madden(,
James Penman,
Ettore Fois,
期刊:
AIP Conference Proceedings
(AIP Available online 1991)
卷期:
Volume 239,
issue 1
页码: 33-47
ISSN:0094-243X
年代: 1991
DOI:10.1063/1.41316
出版商: AIP
数据来源: AIP
摘要:
Theab‐initioMolecular Dynamics method, due to Car and Parrinello, is described and its potential for application to biological problems assessed. The application of the method to dynamical problems in which chemical bonds are broken and formed is illustrated and attention focussed on the modifications to the original method which are required to obtain the correct dissociation limits and to achieve adiabatic dynamics.
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