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An algorithm for solving arbitrary linear constraints in molecular dynamics simulations of rigid and semi-rigid molecules is presented. The algorithm - P-SHAKE - is a modified version of the [[SHAKE]].
An algorithm for solving arbitrary linear constraints in molecular dynamics simulations of rigid and semi-rigid molecules is presented. The algorithm - P-SHAKE - is a modified version of the [[SHAKE]].
==REFERENCES==
==REFERENCES==
#[http://dx.doi.org/10.1016/j.jcp.2006.05.032 Pedro Gonnet "P-SHAKE: A quadratically convergent SHAKE in O(n2)", Journal of Computational Physics '''220''' 740-750Β  (2007)]
#[http://dx.doi.org/10.1016/j.jcp.2006.05.032 Pedro Gonnet "P-SHAKE: A quadratically convergent SHAKE in O(n2)", Journal of Computational Physics '''220''' 740-750Β  (2007)]
[[Category: Molecular dynamics]]
[[Category: Molecular dynamics]]
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