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 - 09:00:03 PDT
