[gmx-users] error:multiple T-coupling groups

[David van der Spoel]

On Sun, 2005-01-16 at 14:17 +0000, vema aparna wrote:
>   
> Hi!
> 
> I just want to run the MD run of a protein without deleting the
> crystallographic water. When i go for MD run with positional
> restraint, I see an error message during preprocessing the minimised
> protein using grompp as:
> 
> Fatal error:Atom 2015 in multple T-coupling groups(14 and 2)
check your group definitions. all atoms can only be in one T couopling
group, but your groups overlap.
> 
> Where the atom 2015 corresponds to the last atom of the ligand. 
> 
> Can anyone suggest me how can I fix this error.
> 
> Thanking you,
> 
> Aparna
> 
> 
>     
> 
> 
> Vema Aparna 
> Prof. G. R. Desiraju's Group, 
> School of Chemistry 
> University of Hyderabad 
> Hyderabad - 500 046 
> INDIA
> 
> 
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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://xray.bmc.uu.se/~spoel
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