Hi all,
I have been deriving partial charges for ligands of interest using REDServer
with the RESP-A1B protocol (B3LYP/cc-pVTZ//HF/6-31G**consistent with AMBER03
force field) and then using these partial charges with the gaff parameter
set. I am using AMBER03 parameters for the protein. So my question is: is
there a problem using the RESP-A1B protocol to derive partial charges for
use with gaff, instead of the 6-31G* standard? Thanks in advance for your
comments.
Sid
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Received on Fri Feb 19 2010 - 12:30:03 PST
