Quantum Mechanics/Molecular Mechanics Electrostatic Embedding with Continuous and Discrete Functions
نویسندگان
چکیده
منابع مشابه
Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions.
A quantum mechanics/molecular mechanics (QM/MM) implementation that uses the Gaussian electrostatic model (GEM) as the MM force field is presented. GEM relies on the reproduction of electronic density by using auxiliary basis sets to calculate each component of the intermolecular interaction. This hybrid method has been used, along with a conventional QM/MM (point charges) method, to determine ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2006
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp062768x