[AMBER] MCPB espgen error

From: Fabrício Bracht <bracht.iq.ufrj.br>
Date: Thu, 3 May 2012 18:00:58 -0300

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 Thu May 03 2012 - 14:30:03 PDT
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