[phenixbb] Error message on minimization global
Phil Jeffrey
pjeffrey at princeton.edu
Tue Mar 8 11:53:08 PST 2022
I'm not sure how you ended up with all those Mets labeled like this, but
the sulfur in Methionine is SD, not S.
ATOM 2267 SD MET A 289 -8.619 2.711 -11.138 1.00 81.12
Fix the atom name (keep the S in the same column) and you should be OK.
Phil Jeffrey
Princeton
On 3/8/22 2:37 PM, Abhipsa Shatarupa wrote:
> Hello,
>
> I am a beginner in phenix. Currently, I am running minimization global
> under real-space refinement. The input files for this job are a .pdb
> file generated from rigid-body refinement and a .ccp4 map. I end up
> receiving the following error message (image attached -Error file). The
> output log file gives me the description of the number of atoms and the
> atoms responsible for generating the error (image attached – atoms file).
>
> I ended up finding a couple of Q/A on a similar error message, but I am
> not sure how to generate the CIF file to overcome the problem using eLBOW?
>
> Could someone please help me resolve this issue?
>
> Thanks in advance,
>
> Abhipsa
>
>
>
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