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FixBox: A General Algorithm to Fix Molecular Systems in Periodic Boxes
[Image: see text] Periodic boundary conditions (PBCs) are a standard feature of molecular simulations, and their mathematical and computational aspects are well-understood and relatively straightforward. However, they can in practice be a nuisance when simulating heterogeneous systems, especially wh...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9775203/ https://www.ncbi.nlm.nih.gov/pubmed/36103656 http://dx.doi.org/10.1021/acs.jcim.2c00823 |