[gmx-users] Reg error in dynamics

Justin A. Lemkul jalemkul at vt.edu
Sat Feb 4 14:06:51 CET 2012

> Dear friends,
> iam running protein-ligand dynamics.i got an error showing like this
> Program grompp, VERSION 4.5.5
> Source code file: toppush.c, line: 1228
> Fatal error:
> moleculetype CU1 is redefined
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
>  can any one of u help me regarding this???

If you've redefined a [moleculetype], that means the directive is present in the 
topology twice.  In this case, likely you've somehow #included ions.itp twice, 
since the copper ion is the problem.



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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