Dear Amber Developers
Hope my email finds you well.
We believe there is a bug in Gasteiger parameters for S(-1) in
/amber/dat/antechamber/GASPARM.DAT; the following line should be corrected
from:
GASPARM s- 10.88 9.485 1.325 21.69 -1.00
to:
GASPARM s-1 10.88 9.485 1.325 21.69 -1.00
This is due to the fact that antechamber complains about the following
error "No Gasteiger parameters for atom[1]S1:s-" in the case of
assigning Gasteiger charges for a molecule containing negatively charged
sulphur atom.
Kindly, correct me, if I am wrong, before recompiling amber.
Sincerely;
M. Ibrahim
--
Mahmoud A. A. Ibrahim
Head of CompChem Lab, Chemistry Department,
Faculty of Science, Minia University, Minia 61519, Egypt.
Email: m.ibrahim.compchem.net
m.ibrahim.mu.edu.eg
Website: www.compchem.net
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Received on Wed May 18 2016 - 01:00:03 PDT
