Abstract:The development of highly accurate
force fields is always
an importance
aspect in molecular modeling. In this work, we introduce a general
damping-based charge transfer dipole (D-CTD) model to describe the
charge transfer energy and the corresponding charge flow for H, C,
N, O, P, S, F, Cl, and Br elements in common bio-organic systems.
Then, two effective schemes to evaluate the charge flow from the corresponding
induced dipole moment between the interacting molecules were also
proposed and discussed. The pot… Show more
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