[gmx-users] ions coupl to protein in .top

zhong qiang zqiang1980 at hotmail.com
Wed Feb 7 10:09:12 CET 2007

Hi :

      I have four calcium ions in .top file, But when I run 
grompp -f fullmd_sol.mdp -c minimized_water.gro -p cln.top -o fullmd.tpr
    The Error report:
Fatal error:
4 atoms are not part of any of the T-Coupling groups

I think there is not define bond about calcium ions in my .top file, How 
can I correct my top file?
Could somebody tell me how to do ? 
Thank you very much

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