Dear users
I am running a QM/MM calculation using Amber16 and DFTB as the QM theory.
The QM region includes a bromine atom. The calculation suspends without
writing any restart files. The out file does not show any error messages.
When I excluded the bromine atom from the QM region the calculation runs
successfully! The same calculation with bromine ran successfully when I
used PM3. Anyone encountered the same problem? Is there any special way to
deal with nonstandard atoms when using DFTB? I also have the same problem
with my Zinc-containing protein when I include Zinc atoms in the QM region.
Any advice will be greatly appreciated.
Sincerely
Amani
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Received on Thu Aug 17 2017 - 13:00:02 PDT
