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Unwrapping NPT Simulations to Calculate Diffusion Coefficients
[Image: see text] In molecular dynamics simulations in the NPT ensemble at constant pressure, the size and shape of the periodic simulation box fluctuate with time. For particle images far from the origin, the rescaling of the box by the barostat results in unbounded position displacements. Special...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10269326/ https://www.ncbi.nlm.nih.gov/pubmed/37257090 http://dx.doi.org/10.1021/acs.jctc.3c00308 |