Efficient constraint dynamics using MILC SHAKE
| Authors |
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| Publication date | 2008 |
| Journal | Journal of computational Physics |
| Volume | Issue number | 227 | 20 |
| Pages (from-to) | 8949-8959 |
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| Abstract | 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. |
| Document type | Article |
| Published at |
https://doi.org/10.1016/j.jcp.2008.07.002
(Final published version)
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