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Simulating a flexible water model as rigid: Best practices and lessons learned
Two ways to create rigid versions of flexible models are explored. The rigid model can assume the Model’s Geometry (MG) as if the molecule is not interacting with any other molecules or the ensemble averaged geometry (EG) under a particular thermodynamic condition. Although the MG model is more stra...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
AIP Publishing LLC
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10076064/ https://www.ncbi.nlm.nih.gov/pubmed/37031157 http://dx.doi.org/10.1063/5.0143836 |