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Analytical Hessians for Ewald and particle mesh Ewald electrostatics
The particle mesh Ewald (PME) method has become ubiquitous in the molecular simulation community due to its ability to deliver long range electrostatics accurately with [Formula: see text] complexity. Despite this widespread use, spanning more than two decades, second derivatives (Hessians) have not...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8064412/ https://ncbi.nlm.nih.gov/pubmed/33722046 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0044166 |
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