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Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble
[Image: see text] Hamiltonian hybrid particle–field molecular dynamics is a computationally efficient method to study large soft matter systems. In this work, we extend this approach to constant-pressure (NPT) simulations. We reformulate the calculation of internal pressure from the density field by...
| 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/PMC10091448/ https://www.ncbi.nlm.nih.gov/pubmed/36976890 http://dx.doi.org/10.1021/acs.jcim.3c00186 |