[gmx-users] cgnr problems

[Mark Abraham]

wangcl wrote:
> Hi,
> 
>    In manual gmx 3.3, I find “if possible, the total charge of a charge 
> group should be zero” .
> 
> In my systems, I want to do an artificial charge distribution model. So 
> I have some questions:
> 
> 1.      I don’t know whether it is right that I don’t make the total 
> charge to zero in one charge group.

See GROMACS manual section 3.4.2.

> 2.      Take an example, I add charge on a single wall nanotube. How do 
> I define charge group? 1 or 2 or 3 in a group?

I don't understand you.

Mark