P-SHAKE: Difference between revisions
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Carl McBride (talk | contribs) (New page: 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 t...) |
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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''' 740-750 (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''' 740-750 (2007)] | ||
[[Category: Molecular dynamics]] | [[Category: Molecular dynamics]] | ||
Latest revision as of 11:04, 27 September 2007
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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.