wangchunlei wrote:
Hi,
I want to add charge on all atoms of a single wall nanotube with 100
atoms.
How do I define charge group? 1 atom or 2 atoms or 3.... atoms in a
group?
Does different charge groups affect my result?
yes. use one atom per charge group and PME. With PME the net charge on
the charge groups does not influence the result.
Thank you!
ChunLei Wang
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