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
> >
> >
> >
> > _______________________________________________
> > 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
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 08 2012 - 11:30:02 PDT
