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
Received on Mon Jan 25 2016 - 03:00:03 PST
