On Fri, Apr 14, 2017, Thakur, Abhishek wrote:
>
> For atom[85]:Fe, the best APS is not zero, bonds involved by this atom
> are frozen
Antechamber cannot handle metal atoms: in the upcoming version, we will
run files through acdoctor by default, to flag problems like this. For now,
run acdoctor manually on your input structures.
....dac
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Received on Fri Apr 14 2017 - 12:00:02 PDT
