Dear GMX'ers,
Maybe it will be usefull for somebody:
Struggling with the output of g_dipoles, I've found an inaccuracy in its log.
Namely, line
Total < |M| >^2 = 1.23456 Debye^2
means in fact
Total |< M >|^2 = 1.23456 Debye^2
So the true < |M| > value cannot be obtained from this figure!
Regards,
Dmitri mailto:ddu...@ngs.ru
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