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Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method |
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| Authors: | Ferré Nicolas Assfeld Xavier Rivail Jean-Louis |
| Affiliation: | Equipe de Chimie et Biochimie théoriques, UMR Université Henri Poincaré, CNRS No. 7565, Vandoeuvre-lès-Nancy, France. |
| Abstract: | |
| Keywords: | QM/MM method strictly localized bond orbitals hybrid force field macromolecular system biomolecule DFT ab initio post‐Hartree–Fock |
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