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Symplectic properties of algorithms and simulation methods

✍ Scribed by Dennis J. Isbister; Debra J. Searles; Denis J. Evans

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
404 KB
Volume
240
Category
Article
ISSN
0378-4371

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✦ Synopsis

Symplectic algorithms are investigated for their phase space conserving properties for thermostared Hamiltonians commonly used in equilibrium molecular dynamics. Corresponding algorithms can be generated for the dissipative Sllod equations of motion for Couette flow in two dimensions. This study focuses on the verification of the conjugate pairing rule (CPR) for such systems. For thermostatted Hamiltonian dynamics, adiabatic and thermostatted Dolls algorithms, the CPR is satisfied at each time step during a simulation unlike the Sllod case in which there are small yet finite deviations from the CPR.

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