(Solved) (prepare task for qmmm) nwchem omits a atom

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12:07:18 AM PDT - Mon, Jul 23rd 2012
the solution was very simple
name of atom was the problem.

There should be a number so that the name is like "LI1"
"LI1" (all capital) and "Li1" is OK, but "li1" (all lower case) or "Li" (no number) didn't work.

Also, I found that the residue name ("1Li" in this case) is not the matter.


Where can I get these kind of information??? The solution is very simple but I took quite much time to find it.
Am I the only one who don't know such things?
Edited On 12:10:32 AM PDT - Mon, Jul 23rd 2012 by Yjleedaniel


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