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GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations
GEM*, a force field that combines Coulomb and Exchange terms calculated with Hermite Gaussians with the polarization, bonded, and modified van der Waals terms from AMOEBA is presented. GEM* is tested on an initial water model fitted at the same level as AMOEBA. The integrals required for the evaluat...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5207213/ https://ncbi.nlm.nih.gov/pubmed/26580355 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500050p |
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