Hi Ben,
Pengfei has gained expertise with MTK++ as well and can help out as needed. Hope all is well!
Kennie
On Jun 22, 2014, at 5:57 PM, Ben Roberts <ben.roberts.geek.nz> wrote:
> Hi Kshatresh,
>
> I’ve seen problems of this kind in MTK++ and MCPB before, and may be able to help you (though it may take a while as I will have to do so in my spare time, and I appreciate your patience). Could you please send a tarball containing a list of the commands you’ve run, your BCL scripts, and the original and generated PDB files?
>
> Regards,
> Ben
> --
> For greater security, I support S/MIME encryption.
>
> On 21/06/2014, at 9:29 am, Kshatresh Dutta Dubey <kshatresh.gmail.com> wrote:
>
>> 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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>
>
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Received on Mon Jun 23 2014 - 07:30:03 PDT
