Dear Developers,
I have a question regarding the charge derivation protocol used for
LIPID14 development.
In the paper one can read:
"For each conformation, the ESP was calculated directly from each
structure at the HF/6-31G* level using Gaussian 09."
Does it mean that no optimization was performed on the structures at
the same level of theory? Structures from MM/MD calculations were
used? Or I missed something?
Thank you for your help in advance!
Balazs
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Received on Tue Sep 06 2016 - 05:00:02 PDT
