[gmx-users] what to do if "CU1+" warning appears after grompp?

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Oct 18 10:25:56 CEST 2006

Hi Stefan,

Guessing that you're using GMX3.3.1, you probably overlooked the
automatic inclusion of "ions.itp" in the .top file, which wasn't there
in previous versions. Have a look in the .top file for two lines
reading #include "ions.itp" and remove one of them.
In general, if you read the term redefined, something's been added
twice, in relation to ions, it is likely it has to do with "ions.itp",
so no need to try a newer version at that point.



On 10/18/06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> Stefan Schöbel wrote:
> > Hi,
> > I installed the latest gromacs version but after the grompp command i got this warning that CU1+ is redifined.
> > I tried a new ions.itp that I found in the mailing list but I didn't succeeded. How to solve this problem?
> >
> > Thanks in advance
> >
> > Stefan
> more info please.
> which force field? did you edit force field files?
> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,          75124 Uppsala, Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
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Tsjerk A. Wassenaar, Ph.D.
Groningen Biomolecular Sciences and Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747AG Groningen, The Netherlands
+31 50 363 4336

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