Dear Francois,
Thanks for generous help,I think what you have done are very helpful to the AMBER community.I have received you e-mail with the
library files that are necessary for my project.Of cource, I will cite REDDB when i publish my paper.
Best regards,
Xiangqian Kong
FyD <fyd.q4md-forcefieldtools.org> at Tue, 24 Aug 2010 21:01:05 wrote:
>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
>
>
>
>
>_______________________________________________
>AMBER mailing list
>AMBER.ambermd.org
>http://lists.ambermd.org/mailman/listinfo/amber
>
>
Best regards,
Xiangqian Kong
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 25 2010 - 03:00:05 PDT
