6533b7d7fe1ef96bd126788d
RESEARCH PRODUCT
Multiple time step integrators and momentum conservation
A. KopfWolfgang PaulBurkhard Dünwegsubject
Molecular dynamicsClassical mechanicsHardware and ArchitectureIntegratorMultiple timeGeneral Physics and AstronomyVerlet integrationSymplectic integratorVariational integratorSymplectic geometryMathematicsHamiltonian systemdescription
Abstract By use of the standard Liouville operator formalism, we derive a new symplectic multiple time step integrator for Hamiltonian systems with disparate masses, which, in contrast to previous algorithms, conserves the total momentum exactly, and is only moderately slower. The new scheme is tested numerically by application to Molecular Dynamics simulations of a polymer melt whose monomers have different masses, and compared to earlier algorithms.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-04-01 | Computer Physics Communications |