[gmx-users] Error:4 atoms are not part of any of the T-Coupling groups

Hollow: I have post my question last time,my emailbox can not work, So I post again. I have 4 calcium ions bind at protein, when I use command: grompp -f fullmd_sol.mdp -c minimized_water.gro -p cln.top -o fullmd.tpr I got error message: Fatal error: 4 atoms are not part of any of the T-C

Re: [gmx-users] Error:4 atoms are not part of any of the T-Coupling groups

Qiang Zhong wrote: Hollow: I have post my question last time,my emailbox can not work, So I post again. I have 4 calcium ions bind at protein, when I use command: grompp -f fullmd_sol.mdp -c minimized_water.gro -p cln.top -o fullmd.tpr I got error message: Fatal error: 4 atoms are not p

Re: [gmx-users] Error:4 atoms are not part of any of the T-Coupling groups

Interesting that you have your Ca2+ ions in the beginning of your structure file. In this case, remove the line [ SOL ] and replace [ CA ] with [ SOL ]. Although, changing your mdp file to have "Protein Non-Protein" is simpler. The rationale behind is that the *groups* included for the tc-grps