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Efficient constraint dynamics using MILC SHAKE
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DOI：10.1016/j.jcp.2008.07.002.png)
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Abstract
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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. (c) 2008 Elsevier Inc. All rights reserved.
Keywords:
Constraints
Lagrange multipliers
SHAKE
RATTLE
Molecular dynamics
Simulations
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