Dear Chinhsu,
I looked at this P540 job... As Gaussian outputs are filtered by R.E.D. IV
(see
http://q4md-forcefieldtools.org/REDS/faq.php#12) you cannot see
the error message generated by Gaussian... Sorry for that.
You got:
Error termination via Lnk1e in /usr/local/g03-userred/l301.exe at Wed
Oct 20 12:39:25 2010.
Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds.
So I modified R.E.D. IV to include the error message generated in your case.
You should get by now:
The combination of multiplicity 1 and 95 electrons is impossible.
Error termination via Lnk1e in /usr/local/g03-userred/l301.exe at Wed
Oct 20 12:39:25 2010.
Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds.
This means either the total charge or the spin multiplicity provided
in the P2N file is wrong.
Then, if you look at your P2N file
- there is no hydrogen => you need to provide the hydrogens; this
explains the error message generated by Gaussian.
- your p2n file corresponds to a molecular fragment; a Histidine fragment:
Your QM job will not understand a structure composed by a molecular
fragment. You need to use a whole molecule (in your case a dipeptide
could be a good bet). The molecular fragment is only designed during
the fitting step of the whole molecule by using specific charge
constraints defined in the p2n file.
See
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#10
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#13
- Finally, I do not think a single Histine residue is the only ligand
of your Zinc atom...
regards, Francois
> I followed the tutorial A1 (advanced version) by Dr. Ross Walker for my
> molecule. I was getting stuck in RESP step to calculate the atomic charges.
> I got errors as *" Error termination via Lnk1e in
> /usr/local/g03-userred/l301.exe at Wed Oct 20 12:39:25 2010.
> Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds."
> *
> This is my p2n file (RED server job number was P540) as below:
>
> REMARK TITLE HIZ-ndm
> REMARK CHARGE-VALUE 0
> REMARK MULTIPLICITY-VALUE 1
> REMARK
> ATOM 1 N1 HIZ 56 14.153 16.100 25.158 N
> ATOM 2 C2 HIZ 56 13.450 14.869 24.783 CA
> ATOM 3 C3 HIZ 56 12.298 15.238 23.822 C
> ATOM 4 O4 HIZ 56 12.238 16.384 23.375 O
> ATOM 5 C5 HIZ 56 13.063 14.033 26.035 CB
> ATOM 6 C6 HIZ 56 11.620 14.000 26.472 CG
> ATOM 7 C7 HIZ 56 10.685 13.106 26.055 CD2
> ATOM 8 N8 HIZ 56 11.050 14.799 27.465 ND1
> ATOM 9 C9 HIZ 56 9.791 14.373 27.604 CE1
> ATOM 10 N10 HIZ 56 9.533 13.375 26.744 NE2
> ATOM 11 ZN11 HIZ 56 8.600 14.590 29.359 ZN
> CONECT 1 2
> CONECT 2 1 3 5
> CONECT 3 2 4
> CONECT 4 3
> CONECT 5 2 6
> CONECT 6 5 7 8
> CONECT 7 6 10
> CONECT 8 6 9
> CONECT 9 8 10
> CONECT 10 7 9
> END
>
> Could you please help me? What was the problem caused?
>
> Thank you.
>
> Chinsu
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Received on Wed Oct 20 2010 - 06:00:05 PDT
