Wird geladen...
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...
Gespeichert in:
| Veröffentlicht in: | J Comput Chem |
|---|---|
| Hauptverfasser: | , , , , , , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2016
|
| Schlagworte: | |
| Online Zugang: | 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 |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|