- Efficient constraint dynamics using MILC SHAKE
- Journal of computational Physics
- Volume | Issue number
- 227 | 20
- Pages (from-to)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
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.
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