Dear William,
> Dear AMBER UsersI posted an inquiry few weeks ago about ESP charge
> for Iodine, I didn't get any reply.I seek for a help, my molecule
> contains iodine and I don't know how to assign its charge during ESP
> step, 6-31G* basis set is not available for iodine, can I
> use cep-31g instead? I couldn't find any paper about this point.Help
> would be highly appreciatedthanks
Sorry for the delay for responding...
We reported RESP charge derivation (collagen oriented) for iodine at:
http://oasys2.confex.com/acs/236nm/techprogram/P1195734.HTM
If you use R.E.D. Server the iodine atom is introduced in R.E.D. IV
with its radii, but not the ECP. We can correct that if you need it...
regards, Francois
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 07 2010 - 10:00:05 PDT
