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Efficient molecular dynamics using geodesic integration and solvent–solute splitting
We present an approach to Langevin dynamics in the presence of holonomic constraints based on decomposition of the system into components representing geodesic flow, constrained impulse and constrained diffusion. We show that a particular ordering of the components results in an integrator that is a...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society Publishing
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4893190/ https://www.ncbi.nlm.nih.gov/pubmed/27279779 http://dx.doi.org/10.1098/rspa.2016.0138 |