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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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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
U.S. Government
2012
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| Fag: | |
| Online adgang: | 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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