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

Mark Abraham Mark.Abraham at anu.edu.au
Wed Feb 7 12:53:58 CET 2007

zhong qiang wrote:
> 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

Temperature coupling groups are defined in the .mdp file... you should
be using "Protein Non-Protein" rather than the "Protein SOL" you
probably are using. Note, do not couple these handful of ions in their
own coupling group.


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