Hi,
If these waters were crystal waters and not bound to the Zinc atom, you can
delete them before adding hydrogens.
Regards,
Jia
On Wed, Oct 16, 2013 at 10:50 AM, houcemeddine <hothman.pasteur.fr> wrote:
> Hi,
>
> I am parametrising a zinc atom for a metallo enzyme which structure
> contains 98 water molecule. I noticed that MCPB allows only some
> molecules of water to be carry hydrogen while for others it gave the
> following error:
>
> '1 Error in watProtonate ... exiting
> terminate called after throwing an instance of 'MTKpp::MTKException'
> Aborted'
>
> for example for (copying from my n ame_fixed.pdb file):
> HETATM 3384 O HOH A1075 22.292 89.675 122.382 1.00 14.94 O
>
> $ MCPB -i name_addHs.bcl -l name_addHs.bcl.log : runs
> successfully
> while for
> HETATM 3385 O HOH A1076 22.554 100.265 124.873 1.00 17.05 O
>
> MCPB returns
>
> 1 Error in watProtonate ... exiting
>
> terminate called after throwing an instance of 'MTKpp::MTKException'
> Aborted
>
> Does anybody have an idea about how to solve this problem ?
>
> Thanks
>
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Received on Wed Oct 16 2013 - 10:00:18 PDT
