Hi Fabricio,
The truth of the matter is that we got your email, but no-one has yet been able
to come up with an answer. I actually forwarded it to the principal author of
the MTK++ codes, Martin Peters, in the hope that he can assist you (and us).
Martin is busy with work and a young family, though, and it may be some days
before he has a chance to respond.
Sorry about that,
Ben
On 8/05/2012, at 2:19 AM, Fabrício Bracht wrote:
> 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
Received on Mon May 07 2012 - 13:30:03 PDT
