[gmx-users] re: gmx-users Digest, Vol 41, Issue 56

[David van der Spoel]

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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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se