Cargando…
FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations
Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research. However, it remains difficult to set up these calculations without expert knowledge. To facilitate the use of such meth...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2012
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3445547/ https://www.ncbi.nlm.nih.gov/pubmed/23028546 http://dx.doi.org/10.1371/journal.pone.0044480 |