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Maintain rigid structures in Verlet based Cartesian molecular dynamics simulations

An algorithm is presented to maintain rigid structures in Verlet based Cartesian molecular dynamics (MD) simulations. After each unconstrained MD step, the coordinates of selected particles are corrected to maintain rigid structures through an iterative procedure of rotation matrix computation. This...

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Detalhes bibliográficos
Main Authors: Tao, Peng, Wu, Xiongwu, Brooks, Bernard R.
Formato: Artigo
Idioma:Inglês
Publicado em: U.S. Government 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3477181/
https://ncbi.nlm.nih.gov/pubmed/23039588
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4756796
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