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Rigid-link constraints and rigid-body molecules

✍ Scribed by Didisheim, J.-J. ;Schwarzenbach, D.

Book ID
114513063
Publisher
International Union of Crystallography
Year
1987
Tongue
English
Weight
887 KB
Volume
43
Category
Article
ISSN
0108-7673

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We present an iterative constraint algorithm, QSHAKE, for use with semirigid molecules in molecular dynamics simulations. The algorithm is based on ''SHAKE-ing'' bond constraints between rigid bodies, whose equations of motion are solved in the quaternion framework. The algorithm is derived and its

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There is an error of omission of the centrifugal terms from the description of the angular motion, which spans eqs. ( 6) to ( 11). The simplest fix appears to be to rewrite eq. ( 7) in the following manner: