Abstract
The use of quaternions as an aid to efficient computer simulation of molecular fluids is discussed. It is shown that the rotational motion of rigid bodies (the molecules) can be described by second order differential equations which are soluble using the same numerical methods used for the translational equations. An alternative derivation of the kinematic equations is also given, together with an outline of the methods used in an extensive molecular dynamics simulation of water.
Original language | English |
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Pages (from-to) | 306-314 |
Number of pages | 9 |
Journal | Journal of Computational Physics |
Volume | 60 |
Issue number | 2 |
DOIs | |
State | Published - 15 Sep 1985 |