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Theoretical study of dynamical properties on reaction path in molecular internal coordinates

✍ Scribed by Zonghe Li; Hong Xu; Xianzhong Xu; Xiaoyan Cao; Ruozhuang Liu

Book ID
105637950
Publisher
SP Science China Press
Year
1999
Tongue
English
Weight
370 KB
Volume
42
Category
Article
ISSN
1674-7291

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## Abstract The stability of a general molecular dynamics (MD) integration scheme is examined for simulations in generalized (internal plus external) coordinates (GCs). An analytic expression is derived for the local error in energy during each integration time step. This shows that the explicit de