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Parallel Constrained Molecular Dynamics

Abstract : A Block version of the shake method for heavy atoms simulation in biological systems is presented in this paper. The method solves successively, independen- t blocks of constraints of small size by a Newton method. This algorithm is implemented in \tak, an efficient parallel molecular dynamics code. This method has been tested on a small system and on an ionic canal of 67671 atoms.
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https://hal.inria.fr/inria-00072786
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Submitted on : Wednesday, May 24, 2006 - 10:53:35 AM
Last modification on : Friday, February 4, 2022 - 3:18:21 AM
Long-term archiving on: : Sunday, April 4, 2010 - 11:22:23 PM

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  • HAL Id : inria-00072786, version 1

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Pierre-Eric Bernard, Olivier Coulaud. Parallel Constrained Molecular Dynamics. [Research Report] RR-3868, INRIA. 2000, pp.14. ⟨inria-00072786⟩

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