A carregar...
A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations
A new method to account for long range electrostatic contributions is proposed and implemented for quantum mechanics/molecular mechanics long range electrostatic correction (QM/MM-LREC) calculations. This method involves the use of the minimum image convention under periodic boundary conditions and...
Na minha lista:
| Publicado no: | J Chem Phys |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2015
|
| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4514725/ https://ncbi.nlm.nih.gov/pubmed/26233103 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4926652 |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|