Hi all,
I am trying to parametrize a ligand with antechamber and G16. However
the connectivity of my molecule is not as desired after running:
antechamber -i IL3.mol2 -fi mol2 -o IL3.com -fo gcrt -gv 1 -ge IL3.gesp
-at gaff2
and
antechamber -i IL3.gesp -fi gesp -o IL3_resp.mol2 -fo mol2 -c resp -eq 2
-at gaff2
Specifically, a proton moves from a nitrogen to an oxygen, leading to a
COOH and NH2 instead of the desired COO- and NH3+.
Is there a command to restrain the gaussian geometry optimization?
Thanks,
Andreas
--
M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Germany
Tel.: +49 89 2180 77059
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Received on Fri Oct 27 2017 - 11:30:03 PDT
