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. Author manuscript; available in PMC: 2008 Nov 3.
Published in final edited form as: J Chem Theory Comput. 2007 Nov;3(6):1890–1900. doi: 10.1021/ct700167b

Table 5.

Mulliken population charges (a.u.) for glycine dipeptide obtained using the X-POL potential and the full AM1 method.

atom/group AM1 X-POL
Cα-C Cα-N
CH3 0.060 0.060 0.058
CO −0.067 −0.091 −0.094
NH −0.130 −0.132 −0.142
Hα1 0.111 0.096 0.108
CB −0.039 −0.002 −0.013
Hα2 0.111 0.128 0.121
CO −0.085 −0.133 −0.111
NH −0.147 −0.123 −0.124
CH3 0.185 0.195 0.197