[gmx-users] About charge group(Mark)

wuxiao xiaowu759 at hotmail.com
Thu Jun 25 06:06:08 CEST 2009

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.

上Windows Live 中国首页,下载最新版Messenger!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090625/91c18b05/attachment.html>

More information about the gromacs.org_gmx-users mailing list