In this case, we probably just have a slightly different version of NWChem
being used. Jorg, be sure to indicate that when you send me that file. Let's
get this working.
2009/12/1 Angel Herráez <[email protected]>
> 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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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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