Re: [Jmol-users] NWChem output produces pink balls

[Jeff H. <jh...@de...>]

I've seen this before too - I believe in .mol files output from Spartan.


***********************************************
Jeff Hansen
Department of Chemistry and Biochemistry
DePauw University
602 S. College Ave.
Greencastle, IN 46135
jh...@de...
***********************************************


On Dec 1, 2009, at 1:48 PM, Angel Herráez wrote:

> This happens at times with pdb files that have the wrong position of  
> atom IDs (typically,
> shifted by one column position). Jmol does not identify the element,  
> then makes it unknown,
> with is colored pink and sized as a smallish sphere.
> Don't know how the NWChem specifies the element, but looks a similar  
> problem. The file
> open parser is the likely culprit (well, it really is the file  
> writer).
>
>
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