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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 26 2013 - 13:30:02 PDT
