[gmx-users] About charge group(Mark)
Mark.Abraham at anu.edu.au
Thu Jun 25 05:50:00 CEST 2009
> 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?
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