Juan Zeng, LiLi Duan, John Z.H. Zhang and Ye Mei A numerically stable restrained electrostatic potential charge fitting method Journal of Computational Chemistry 34
A numerically stable restrained electrostatic potential charge fitting method is proposed. The atomic charge is decomposed into two parts. The dominant part is fixed to a prede- fined value, and the residual part is to be determined by restrained fitting to residual electrostatic potential on grid points around the molecule. This can be used in quantum mechanical/molecular mechanics or similar studies, where quantum mechanical calculated electronic properties are frequently mapped to partial atomic charges.
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