Dear Sidney,
> 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.
If you read the work of Duan et al., this FF has been designed for proteins.
regards, Francois
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Received on Sat Feb 20 2010 - 06:00:03 PST
