Hi Balazs,
Correct, no optimization was performed. We randomly selected lipids from a bilayer MD run and used these conformations for the charge calculation (head groups and tails were capped as described in Lipid11 & Lipid14 papers).
Best,
Callum
________________________________
From: jojartb.jgypk.u-szeged.hu <jojartb.jgypk.u-szeged.hu>
Sent: Tuesday, September 6, 2016 7:55:21 AM
To: AMBER Mailing List
Subject: [AMBER] resp charges in LIPID14
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 - 07:00:03 PDT
