Hi Robin. I found the exact line on espgen.c.
"espgen cannot deal with Gaussian 09 log file, please generate
Gaussian 09 ESP file using iop(6/50=1) and rerun espgen" on line 430
of the espgen.c file.
I am using AmberTools12. Here is the
# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine iop(6/50=1)
pop=(mk,readradii) scf=xqc
I am running the calculation again with the "opt" added before b3lyp.
Maybe that's the problem. Once the calculation is finished I'll let
you know.
Fabrício
2012/5/8 Robin Betz <rbetz.ucsd.edu>:
> Hi Fabricio,
>
> The code for espgen is fairly simple if you know C. You can look
> through it in $AMBERHOME/AmberTools/src/antechamber/espgen.c and
> search for the line with your error to see what the code is getting
> stuck on.
> Are you running AmberTools12? I can't find your error message in the
> code for the latest version of espgen.
> What is your instruction line for Gaussian in your ESP .com file?
> Espgen looks for output obtained from using the opt keyword instead of
> just a single point calculation.
>
> Regards,
> Robin Betz
> UC San Diego
>
> On Tue, May 8, 2012 at 4:12 AM, Fabrício Bracht <bracht.iq.ufrj.br> wrote:
>
>> 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 Wed May 09 2012 - 06:00:04 PDT
