Re: [AMBER] MCPB execution error

From: Ben Roberts <ben.roberts.geek.nz>
Date: Sun, 11 Dec 2011 23:12:14 -0500

-- 
For greater security, I support S/MIME encryption.
On 11/12/2011, at 11:05 PM, "Soma Ghosh" <soma.mbu.iisc.ernet.in> wrote:
> Dear Sir,
> 
> I am resending the mail as a gentle reminder. Sorry, if I have caused an
> inconvenience.
> 
> Regards
> Soma
>> Dear Sir,
>> 
>> I have used the latest AmberTools. I reinstalled the complete thing again to be
>> sure. Also, I have made no changes to the 1AMP_OH_sidechain.bcl. This file is
>> generated after running the following command:
>> 
>>> sh genMetalFF.sh -n 1AMP_OH
>> 
>> and the sh script is the same as available in the
>> $AMBERHOME/AmberTools/examples/mtkpp/MCPB directory.
>> 
>> Thanks and Regards
>> Soma Ghosh
>> 
>>> Dear Soma,
>>> 
>>> Are you using the latest code within AmberTools 1.5 from
>>> http://ambermd.org/AmberTools-get.html ?
>>> 
>>> What did you change in the 1AMP_OH_sidechain.bcl file?
>>> 
>>> Regards,
>>> Martin
>>> 
>>> 
>>> On 28 Nov 2011, at 06:01, Soma Ghosh wrote:
>>> 
>>>> Dear AmberUsers,
>>>> 
>>>> I am trying to build the parameter files for an amino-acid metal complex. To
>>>> build the parameters, i am using MCPB as suggested in an earlier mail. The
>>>> tool
>>>> seems to have installed properly. However, I encounter an error when i run
>>>> the
>>>> following command (using the example scripts provided in the data folder)
>>>> 
>>>>> MCPB -i 1AMP_OH_sidechain.bcl -l 1AMP_OH_sidechain.bcl.log
>>>> 
>>>> I get the following error :
>>>> 
>>>> terminate called after throwing an instance of 'std::logic_error'
>>>> what():  basic_string::_S_construct NULL not valid
>>>> Aborted
>>>> 
>>>> I suppose it has something to do with the boost library. Could some one
>>>> please
>>>> suggest me some solutions. I am attaching the 1AMP_OH_sidechain.bcl file
>>>> (however, it is the same as provided in the data folder)
>>>> 
>>>> Thanks and Regards
>>>> Soma Ghosh
>>>> --
>>>> This message has been scanned for viruses and
>>>> dangerous content by MailScanner, and is
>>>> believed to be clean.
>>>> 
>>>> <1AMP_OH_sidechain.bcl>_______________________________________________
>>>> AMBER mailing list
>>>> AMBER.ambermd.org
>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>> 
>>> 
>>> --
>>> This message has been scanned for viruses and
>>> dangerous content by MailScanner, and is
>>> believed to be clean.
>>> 
>>> 
>> 
>> 
>> 
>> --
>> This message has been scanned for viruses and
>> dangerous content by MailScanner, and is
>> believed to be clean.
>> 
>> 
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>> 
> 
> 
> 
> -- 
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
> 
> 
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber





_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber


Received on Sun Dec 11 2011 - 20:30:03 PST
Custom Search