[Chimera-users] Failure of energy miminization

[Eric Pettersen]

Hi Ross,
	As was the case for the bug report you also submitted for this, both files you included in your zip attachment minimize without error for me.  We should continue working on this via the bug report since the readers of the list probably have little interest in the details of this specific problem.

--Eric

                        Eric Pettersen
                        UCSF Computer Graphics Lab
                        http://www.cgl.ucsf.edu

On Dec 29, 2013, at 8:37 PM, "Ross KK Leung" wrote:

> In August there was a discussion entitled “Minimization and mystery nonstandard HIS atom name” and that’s the exact problem supposed to have been solved last year. What I did is similar to Jason (http://www.cgl.ucsf.edu/pipermail/chimera-users/2013-August/009069.html), and unfortunately I’m unable to resolve the problem, giving that I’m using chimera 1.8.1 on a Win 7 32G RAM computer. I attach two files, one succeeded till completion while the other one failed early. What I did is simply “Structure editing”,  next, ok, next, ….
>  
>  
> Charges of 0.0 were assigned to the unknown atoms
>  
> 1 model(s) had non-integral total charge
> Details in reply log
>  
> No MMTK name for atom "HC1" in standard residue "ALA"
>  
>  
> Any suggestions to fix the problem is highly appreciated because Chimera is so impressive and I’ve been using it for many good analyses already. A pity to give up and switch to other programs at this very last stage.
>  
>  
> <success_failure.zip>_______________________________________________
> Chimera-users mailing list
> Chimera-users at cgl.ucsf.edu
> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users


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