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
