Molecular dynamics simulation using quaternions

D. C. Rapaport

Research output: Contribution to journalArticlepeer-review

63 Scopus citations

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 languageEnglish
Pages (from-to)306-314
Number of pages9
JournalJournal of Computational Physics
Volume60
Issue number2
DOIs
StatePublished - 15 Sep 1985

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