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A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and Accuracy
[Image: see text] An important and computationally demanding part of molecular dynamics simulations is the calculation of long-range electrostatic interactions. Today, the prevalent method to compute these interactions is particle mesh Ewald (PME). The PME implementation in the GROMACS molecular dyn...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7660746/ https://www.ncbi.nlm.nih.gov/pubmed/33084336 http://dx.doi.org/10.1021/acs.jctc.0c00744 |