Operator-splitting integrators for constant-temperature molecular dynamics

Fei Zhang
April 1997
Journal of Chemical Physics;4/8/1997, Vol. 106 Issue 14, p6102
Academic Journal
Examines operator-splitting integrators for Gaussian thermostated equations of motions. Computer memory requirements; Ease of programming; Preservation of the constancy of the system's kinetic energy; Comparison with conventional integrators such as the Runge-Kutta methods; Extension of the integrators to multiple time-scale molecular dynamics simulations.


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