Dear Francois,
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.
Thanks in advance!
Best regards,
Xiangqian Kong
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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Best regards,
Xiangqian Kong
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Received on Tue Aug 24 2010 - 00:00:04 PDT
