Dear Fracois,
I finally could run the RED without getting any errors. I had like 5 conformations in the P2N file and now I dont know which file represents the final geometry with the resp charges?
/Urszula
________________________________________
Von: FyD [fyd.q4md-forcefieldtools.org]
Gesendet: Dienstag, 17. April 2012 15:37
An: AMBER Mailing List
Betreff: Re: [AMBER] P2N file error from RED
Dear Urszula,
You have a +1 formal charge on the NH3+ group of the side chain of
your pseudo lysine...
So set REMARK CHARGE-VALUE to "1" in your P2N file.
regards, Francois
> I have prepared my p2n file and sent to RED IV. I got this error:
>
> WARNING:
> Gaussian outputs generated by R.E.D. Server are stripped by R.E.D. IV
> (in agreement with Gaussian Inc.)
> Only pieces of information related to charge derivation
> are conserved in the Gaussian outputs.
>
> g09 [ OK ]
> resp [ OK ]
>
>
> The Scratch directory defined for Gaussian is
> /tmp/R.E.D.IV-8920.master0.q4md-forcefieldtools.org
>
> Scratch directory for Gaussian [ OK ]
>
>
> Geometry optimization(s) is/are being computed for molecule 1 ...
>
> Conformation 1 ... [ FAILED ]
> See the file(s) "JOB1-gau_m1-1.out"
>
> Check the total charge and spin multiplicity in your P2N file!
>
>
>
> Execution time: 0 h 0 m 1 s
>
> My p2n file is attached. What should I include more in p2n file?
>
> Thank you for any advise
>
> /Urszula
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Received on Fri Apr 20 2012 - 01:30:02 PDT
