Incorporation of a QM/MM Buffer Zone in the Variational Double Self-Consistent Field Method
نویسندگان
چکیده
منابع مشابه
Incorporation of a QM/MM buffer zone in the variational double self-consistent field method.
The explicit polarization (X-Pol) potential is an electronic-structure-based polarization force field, designed for molecular dynamics simulations and modeling of biopolymers. In this approach, molecular polarization and charge transfer effects are explicitly treated by a combined quantum mechanical and molecular mechanical (QM/MM) scheme, and the wave function of the entire system is variation...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2008
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp804512f