Efficient constraint dynamics using MILC SHAKE
We address the problem of imposing rigid constraints between connected sites in a dynamic computer simulation. For two important cases, the linear and ring topologies, each site is connected to at most two nearest neighbors. The constraint matrix is then invertible in order n operations. We show tha...
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| Veröffentlicht in: | Journal of computational physics 2008-10, Vol.227 (20), p.8949-8959 |
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| container_title | Journal of computational physics |
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| creator | Bailey, A.G. Lowe, C.P. Sutton, A.P. |
| description | We address the problem of imposing rigid constraints between connected sites in a dynamic computer simulation. For two important cases, the linear and ring topologies, each site is connected to at most two nearest neighbors. The constraint matrix is then invertible in order
n operations. We show that, this being the case, a computational method based on a matrix inversion of the linearized constraint equations (MILC SHAKE) can be orders of magnitude faster than the simple SHAKE or RATTLE methods. |
| doi_str_mv | 10.1016/j.jcp.2008.07.002 |
| format | Article |
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| language | eng |
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| source | Elsevier ScienceDirect Journals Complete |
| subjects | Computational techniques Constraints Exact sciences and technology Lagrange multipliers Mathematical methods in physics Molecular dynamics Physics RATTLE SHAKE Simulations |
| title | Efficient constraint dynamics using MILC SHAKE |
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