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An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4971546/ https://www.ncbi.nlm.nih.gov/pubmed/27484370 http://dx.doi.org/10.1107/S2052520616007708 |