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
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