Hi. I've narrowed down the problem to the espgen routine. It seems
that espgen cannot handle gaussian09 output files. When I run espgen
-i input_mk.log -o output_mk.esp the error comes out the same. "espgen
cannot deal with Gaussian 09 log file, please generate Gaussian 09 ESP
file using iop(6/50=1) and rerun espgen".
What does exactly espgen does? If the case is justo to remove the esp
information from the output file, maybe I could do it by hand or using
a script.
Thank you
Fabrício
2012/5/7 FyD <fyd.q4md-forcefieldtools.org>:
> Dear Fabrício,
>
> You might try R.E.D. Server as well...
>
> regards, Francois
>
>
>> Hi there. I've sent this message almost a week ago but didn't get any
>> reply. I think my email server is not working properly and the email
>> was actuallly never sent. Therefore I am sending the message again in
>> hope that it will be delivered correctly. Thank you and apologies for
>> any inconvenience.
>>
>> Message below:
>>
>> I've been trying to follow the tutorial in MTKpp.pdf in order to
>> create the parameters for my zinc active site. I've been able to
>> modify the scripts all right until I got to the part where the
>> tutorial tells you about the RESP fit (page 92, section 15-10-11). One
>> thing I didn't understand is that the tutorial says that there are 4
>> files relating to different charge models, but the example is only
>> given for:
>>
>> MCPB -i 1AMP_OH_large_mk1.bcl -l 1AMP_OH_large_mk1.bcl.log
>> mv 1AMP_OH_large_respAdds 1AMP_OH_large_respAdds1
>> sh ./getCharges.sh 1
>>
>> Does this mean I have to perform this sequence of commands for each of the 4?
>>
>> Second question is: I get an error when I run "sh ./getCharges.sh
>> 1", which is
>>
>> espgen cannot deal with Gaussian 09 log file, please generate Gaussian
>> 09 ESP file using iop(6/50=1) and rerun espgen
>>
>> Fragment resp charge fitting
>> 1AMP_OH_large_mk is the 3 letter residue name
>>
>> RESP stage 1:
>> At line 840 of file resp.F (unit = 10, file = '1AMP_OH_large_mk.esp')
>> Fortran runtime error: End of file
>> Error: check .out and try again
>> mv: cannot stat `1AMP_OH_large_mk.resp2.chg': No such file or directory
>>
>> I've already verified and my gaussian .com for the large model and it
>> had the iop(6/50=1).
>> Any help here would be nice.
>> Thank you
>
>
>
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Received on Mon May 07 2012 - 21:30:03 PDT
