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Eipgen/pyqeq

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pyqeq

a simple implementation of Qeq with python

Qeq charge in different method and parameters

openbabel ReaxFF2008 ReaxFF2016
C 3.74948417 -0.19207886 -0.12950447
H -0.93771314 0.04782188 0.03240605
H -0.93662544 0.04827773 0.03233063
H -0.93683606 0.04826652 0.03233617
H -0.93830954 0.04771272 0.03243162

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simple implementation code with Qeq

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