[gmx-users] About charge group(Mark)

[wuxiao]

Dear Mark and gmx users,

  Thanks again for attention. 
Mark wrote:
>1) Geometrically large charge groups affect the group-based 
>neighbour-searching problem. Electrically non-integral charge groups 
>affect the accuracy of cut-off based electrostatic models. See sections 
>in the manual chapters 3 and 4.
 

A charge group contains in total 10 atoms (including 6 H) on 3 different residues. Is it geometrically large charge group? 


>3) How are you planning to generate your topologies?

 

I have successfully generated my topologies using pdb2gmx, but the cgnr is not expected. So I am planning to modify this topology.
 
>Mark



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