Newns et al. Reply
D.M. Newns, C.C. Tsuei, et al.
Physical Review Letters
Symplectic quaternion scheme for biophysical molecular dynamics was studied. A rigid body Hamiltonian for the unit quaternion, the minimal nonsingular representation of rotation commonly used in molecular dynamics simulation was derived along with a reversible, symplectic, integration scheme. A theoretical analysis that gave an explicit condition for an integrator to possess a conserved quantity, an explicit expression for the conserved quantity of a symplectic integrator and an extension of the explicit functions to general systems with flat phase space was also presented.
D.M. Newns, C.C. Tsuei, et al.
Physical Review Letters
N.R. Adiga, G. Almasi, et al.
ACM/IEEE SC 2002
C. Zhou, D.M. Newns, et al.
Applied Physics Letters
H. Franke, P.C. Pattnaik, et al.
Frontiers 1996