[gmx-users] water molecule not settled.........

[Jochen Hub]

YOu have atomic overlaps or not energy minimized your starting structure.

Best, Jochen


pavan payghan wrote:
> hi ...
>       while running mdrun im getting an error  water molecule is 
> not         
>       settled there is only single such water molecule what should 
> be         
>       possible way
>       out...?
>       the same system when i run in previous version of gromacs it showed
>       wrote pdb files with previous & current coordinates segmentation
>       fault, what is the reason behind this difference in error ?


-- 
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Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755
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