Hi again,
Your output says that your systems has 203 electrons but sqm cannot
handle open-shell systems (odd electrons). The original PDB file you
have sent earlier has 210 electrons though. So you need to make sure
that you actually use the right file and check that the number of
hydrogens and also protonation states are as you want.
I still recommend to go by Francois' suggestions and have a look into
the F-90 REDDB database.
Cheers,
Hannes.
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Received on Tue Mar 03 2015 - 04:00:04 PST
