TITLE

A pseudobond approach to combining quantum mechanical and molecular mechanical methods

AUTHOR(S)
Yingkai Zhang; Tai-Sung Lee; Weitao Yang
PUB. DATE
January 1999
SOURCE
Journal of Chemical Physics;1/1/1999, Vol. 110 Issue 1, p46
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Describes a pseudobond approach to combining quantum mechanical (QM) and molecular mechanical (MM) methods to study large molecules. Electrostatics; Pseudobond with the effective core potential; Structural and electronic properties; Energy differences for the pairs of molecules; QM/MM calculations of succinamide.
ACCESSION #
4262094

 

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