Dear Xiangqian Kong,
> I know your meaning now.It seems that i made some native mistakes for
> the relationship between atom type and resp charge or FF parameters.
> But now it's clear.
> However,how can i get your the charge and parameters from you? Of
> cource, I would greatly cite REDDB for these parameters.
You should have received the FF lib by now.
regards, Francois
> FyD <fyd.q4md-forcefieldtools.org> at Tue, 24 Aug 2010 08:08:36 wrote:
>> 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 Tue Aug 24 2010 - 12:30:03 PDT
