Hello everyone,
I'm preparing a system for a molecular dynamics simulations containing a
"simple" iodo-benzene.
It exposed to be not that simple, getting ESP charges from Gaussian ("#P
HF/6-311g* Pop=MK IOp(6/33=2,6/41=10,6/42=17)") in order to get the
RESP charges later. The problem is, that during the ESP fit in Gaussian,
the so called Merz-Kollmann Radii are needed for the atoms... there is
no problem for the "common" atoms, but for iodine, because there is no
implemented radius for iodine.
I searched the web for radii for iodine in order to put it in Gaussian
manually, but i couldn't find some.
Has anyone experience with molecules containing iodine and extracting
RESP charges? Or an appropriate Merz-Kollmann radius for it?
Probably, i could use AM1-BCC for the charges, but i want my systems to
be conistent as possible, thus not a mix up from HF calculations and
semi-empiric ones...
Thank you for your help, every answer is appreciated!
Matthias Wildauer
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Received on Fri Jan 29 2010 - 03:00:03 PST
