Xiangqian Kong
> I agree with your point that the nucleotide/phosphate parts is important
> for the conformation of FAD and it's analog.Meanwhile, i think it's
> reasonable to use GAFF for aromatic counter part and recompute or use
> these key dihedral FF parameters from 99SB/parm99/98.dat/GLYCAM.
I would use atom types in capital letters for FAD/FADH2/etc. Our FF
libraries already present FF atom types. You can obviously change them
if you do not agree with the choices made.
> I would like to have your resp charge and FF parameters for FAD if
> you can kindly e-mail them to me.Meanwhile, how should I cite your
> RESP charges and FF parameters and acknowledge you?
just cite R.E.DD.B. when available.
regards, Francois
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Received on Mon Aug 23 2010 - 23:30:04 PDT
