Hi Francois,
Thank you so much for your reply. I am afraid I am not familar with the
format on the REDD server links you sent me. Could you please tell me
which files I should download for the triphosphates?
Regards,
Holly
On Thu, Sep 26, 2013 at 2:24 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Holly,
>
> > The structures that I am modelling include DCP (deoxy cytidine
> > triphosphate) and CTP (cytidine triphosphate). I can find the
> contributed
> > parameters for ATP and GTP on the AMBER website, but I don't see anything
> > for CTP or DCP. Can some one please recommend to me the best way to
> > parameterize these cofactors? Is it necessary for me to run a quantum
> > calculation on the molecules myself to get ESP fit charges?
>
> See http://q4md-forcefieldtools.org/REDDB/Project/F-90/ and/or
> http://q4md-forcefieldtools.org/REDDB/Project/F-91/
>
> & see the script1.ff LEaP script...
>
> We will propose a new version for these cofactors...
>
> regards, Francois
>
>
>
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Received on Thu Sep 26 2013 - 14:00:02 PDT
