Dear Users,
I am using MPCB for metal ion parameterisation of an enzyme containing
iron coordinated with three histidine. I followed the tutorial for MCPB.
During *MCPB -i FEHID_addHs.bcl -l FEHID_addHs.bcl.log *run, MCPB
terminates with error:
'1 Error in watProtonate ... exiting terminate called after throwing an
instance of 'MTKpp::MTKException'
while it runs fine with example pdb provided in tutorial. How can I figure
out which water is causing problem and how to solve it? some last lines
of output for log file is :
### ### ### ###
### ### ### ###
### MTK++ Info ###
### Function: watProtonate::run ###
### Message: sorted water energies
### ### ### ###
I will be thankful for your suggestions.
Regards
Kshatresh
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Received on Fri Jun 20 2014 - 15:00:02 PDT
