> For the sake of people who run into the same problem: what was it?
An error in the Z-matrix reporting 1H less than the expected
________________________________________
From: Hannes Loeffler [Hannes.Loeffler.stfc.ac.uk]
Sent: 25 January 2016 10:38
To: amber.ambermd.org
Subject: Re: [AMBER] g03 error message
On Mon, 25 Jan 2016 10:10:08 +0000
Damiano Spadoni <enxds6.nottingham.ac.uk> wrote:
> Actually if you consider standard pH you've got a +1 charge on ending
> lysine NH3, -1 on lysine carboxylate and -2 on the phosphate group,
> resulting in -2.
The structure you have sent us has two geminal carboxylates.
> You are right on the spin multiplicity but that's
> because the previous optimisations, the singlet wasn't accepted.
Well, the spin multiplicity is a fundamental property of the wave
function that must be decided beforehand (and not changed to a value
that makes the program stop complaining). Unless your system is a
radical its spin multiplicity is a singlet.
> But I've found the problem. Thank you for replying.
For the sake of people who run into the same problem: what was it?
> ________________________________________ From:
> hannes.loeffler.stfc.ac.uk [hannes.loeffler.stfc.ac.uk] Sent: 24
> January 2016 19:12 To: amber.ambermd.org
> Subject: Re: [AMBER] g03 error message
>
> I do not know the cause of that error is but I wonder why you have
> set the charge to -2 and the spin multiplicity to a doublet. A quick
> look suggests to me that the charge is -3 and spin is singlet.
>
> ________________________________________
> From: Damiano Spadoni [enxds6.nottingham.ac.uk]
> Sent: 24 January 2016 18:15
> To: AMBER Mailing List
> Subject: [AMBER] g03 error message
>
> Dear Ambers,
>
> I am try to run an optimisation step on Gaussian03 of an adduct of
> pyridoxalphosphate - lysine and it stopped with the following message:
>
> No NMR shielding tensors so no spin-rotation constants.
> Leave Link 601 at Sat Jan 23 12:07:12 2016, MaxMem= 134217728
> cpu: 8.4 (Enter /cm/shared/apps/gaussian/g03/l9999.exe)
>
>
> THERE IS MORE TO LIFE THAN INCREASING ITS SPEED.
>
> -- GANDHI
> Error termination request processed by link 9999.
>
> I've read on previous Amber queries that might be a Gaussian bug, but
> on its manual the NMR - tension bug has been fixed.
>
> Does anyone has encountered this message before?
>
> This is the input file I used:
>
> %chk=PLP_19Jan_chk
> %mem=1GB
> %nprocshared=16
> #P B3LYP/6-31G* Opt
>
> PLP_19Jan
>
> -2 2
> N -24.28154 -2.89752 -17.88587
> C -25.18240 -1.95617 -17.23281
> C -26.01386 -2.74614 -16.19640
> O -26.60759 -3.89180 -16.71814
> C -26.06782 -1.23575 -18.29111
> C -27.00036 -2.14696 -19.10504
> C -27.76486 -1.33194 -20.15314
> C -28.78356 -2.19763 -20.90029
> N -29.50274 -1.41350 -21.90156
> O -26.96750 -1.94842 -15.55286
> N -21.14225 -6.19832 -20.10462
> C -22.49462 -6.34003 -19.65720
> C -23.10231 -7.70644 -19.76153
> C -23.14872 -5.25842 -19.17893
> O -24.44631 -5.39042 -18.75864
> C -22.46940 -3.91567 -19.14018
> C -23.20606 -2.72819 -18.58921
> C -21.19319 -3.83374 -19.60057
> C -20.51883 -5.06778 -20.08955
> C -20.37250 -2.57074 -19.64908
> O -20.92137 -1.70564 -20.60682
> P -19.75516 -0.44714 -20.95461
> O -19.83286 0.83394 -19.79060
> O -20.15762 0.16718 -22.31882
> O -18.13038 -1.04465 -21.14353
> C -24.40606 -0.92290 -16.43119
> O -24.68402 0.41875 -16.53949
> O -23.57485 -1.28031 -15.61583
> H -25.38913 -0.70201 -18.99782
> H -26.70344 -0.47698 -17.79064
> H -27.74418 -2.61269 -18.42298
> H -26.41797 -2.94271 -19.61158
> H -27.04006 -0.89398 -20.87851
> H -28.31072 -0.50053 -19.65086
> H -29.51398 -2.61906 -20.17010
> H -28.26216 -3.04519 -21.40155
> H -28.83624 -1.05133 -22.61872
> H -29.99778 -0.61034 -21.44424
> H -30.20929 -2.02048 -22.37047
> H -22.50644 -8.42210 -19.16233
> H -23.09313 -8.03232 -20.82659
> H -24.15159 -7.73729 -19.39981
> H -24.99868 -5.04082 -19.50770
> H -22.81385 -1.72309 -18.70896
> H -19.49947 -5.04346 -20.44874
> H -19.32492 -2.84080 -19.92095
> H -20.34707 -2.09485 -18.64372
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
This message and any attachment are intended solely for the addressee
and may contain confidential information. If you have received this
message in error, please send it back to me, and immediately delete it.
Please do not use, copy or disclose the information contained in this
message or in any attachment. Any views or opinions expressed by the
author of this email do not necessarily reflect the views of the
University of Nottingham.
This message has been checked for viruses but the contents of an
attachment may still contain software viruses which could damage your
computer system, you are advised to perform your own checks. Email
communications with the University of Nottingham may be monitored as
permitted by UK legislation.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jan 25 2016 - 03:00:05 PST
