[gmx-users] grompp error

[Justin A. Lemkul]

Eduardo Oliveira wrote:
> Hi all,
> 
> After i ran grompp I've the following message:
> 
> Fatal error:
> 3 atoms are non part of any of the T-coupling groups
> 
> It is probably in refference to the 3 CL atoms i've introduced into the 
> system to neutralize my protein charge. Here are the command lines for 
> genion and grompp
> 
> genion_d  -s arath_stpr.tpr -o arath_ions.gro -nname CL -nn 3 -nq -1 -p 
> arath.top
> 
> grommp_d -f stpr.mdp -c arath_ions.gro -p arath.top -o arath_stpr.tpr
> 
> Additional information: I'm running GROMACS 4.5.5
> 

What are your tc-grps?  Please provide your .mdp file.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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