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Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles
We propose a general coupling of the Smooth Particle Mesh Ewald (spme) approach for distributed multipoles to a short-range charge penetration correction modifying the charge-charge, charge-dipole and charge-quadrupole energies. Such an approach significantly improves electrostatics when compared to...
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| Publicado no: | J Comput Chem |
|---|---|
| Main Authors: | , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4730919/ https://ncbi.nlm.nih.gov/pubmed/26814845 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24257 |
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