[gmx-users] problem with genion

[David van der Spoel]

OZGE ENGIN wrote:
> Hi gromacs-users,
> 
> I have a problem with the simulation of a capped lysine residue.I followed the tutorial step by step. I added 1 Cl ion into my system in order to neutralize the overall charge by using genion, and then used the grompp command and I encountered with the following error:
> 
> Program grompp, VERSION 3.3.1
> Source code file: toppush.c, line: 891
> 
> Fatal error:
> moleculetype CU1+ is redefined
> 
> 
> What is the problem?
it is what it says...
probably you have include ions.itp twice.

> 
> Thanks in advance
> 
> Ozge Engin
> 
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-- 
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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