[gmx-users] About charge group(Mark)
xiaowu759 at hotmail.com
Thu Jun 25 06:06:08 CEST 2009
Dear Mark and gmx users,
Thanks again for attention.
>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.
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