Intermediate electrostatic field for the elongation method
نویسندگان
چکیده
منابع مشابه
Intermediate electrostatic field for the elongation method
A simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted open-shell Hartree-Fock (ROHF) level of theory. The α-helix conformer of polyglycine was taken as a model system. The modified ELG method includes a simplified electrostatic field resulting from point-charge distribution of the system's environmen...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2014
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-014-2277-6