[gmx-users] ions error

Justin A. Lemkul jalemkul at vt.edu
Mon Apr 2 21:55:18 CEST 2012

Eduardo Oliveira wrote:
> Hi all,
> After a ran grompp_d in prepration for a Steepest Descente Minimizations 
> with constraints i got the folowing error message:
> Fatal error:
> No such moleculetype CL-
> I don know for shure but i think that i forgot to modify some of the 
> files with the numbers os CL- ions I've introduced into the system.

No, the error is complaining about the ion name, not the number.  If the 
numbering mismatched, you'd get something different.  Check ions.itp for proper 
naming for your force field.

> Here is the command line:
> grommp_d -f stpr.mdp -c sistema_ions.gro -p sistema.top -o sistema_stpr.tpr

The more relevant information would have been your genion command, force field 
name, and Gromacs version.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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