[gmx-users] About charge group(Mark)

[Mark Abraham]

wuxiao wrote:
> Dear Mark and other gmx users,
>   Thank you for the reply. In practice, I have a dendrimer in hand and 
> find the two parts on two different neighbour residues have total charge 
> 0. I think the two parts can be set as a charge group. My questions (1) 
> and (2) become: is it reasonable to do so? Also to set all of them 
> manually is not a trivial thing. My question (3) becomes: How to do so?

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.

3) How are you planning to generate your topologies?

Mark