A symplectic method for rigid-body molecular simulation

Kol, Ayla; Laird, Brian B.; Leimkuhler, Benedict J.
August 1997
Journal of Chemical Physics;8/15/1997, Vol. 107 Issue 7, p2580
Academic Journal
Presents a symplectic method for rigid-body molecular dynamics simulation. Evolution of the entire rotation matrix; Use of a fast approximate Newton solver to preserve the orthogonality of the rotation matrix; Testing of the method on a system of soft-sphere dipoles; Comparison with quaternion evolution.


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