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Reports (Research Report) Year : 2000

Parallel Constrained Molecular Dynamics


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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inria-00072786 , version 1 (24-05-2006)


  • HAL Id : inria-00072786 , version 1


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