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CCMA: A Robust, Parallelizable Constraint Method for Molecular Simulations

We introduce a new algorithm, the Constant Constraint Matrix Approximation (CCMA), for constraining distances in molecular simulations. It combines the best features of many existing algorithms while avoiding their defects: it is fast, stable, can be applied to arbitrary constraint topologies, and c...

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Bibliografiske detaljer
Main Authors: Eastman, Peter, Pande, Vijay S.
Format: Artigo
Sprog:Inglês
Udgivet: 2010
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2885791/
https://ncbi.nlm.nih.gov/pubmed/20563234
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900463w
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