[AMBER] will AM1-BCC good enough for GAFF lipids?

From: Albert <mailmd2011.gmail.com>
Date: Thu, 01 Dec 2011 08:02:19 +0100

   I am going to build a membrane system with POPE lipids with
Amber99SB-ILDN (for protein) + GAFF (for both lipids and ligand). The
system would be built from Desmond and I am going to assign the above FF
in Amber. Since partial charge is quite important for MD, I am wondering
will the AM1-BCC method good enough for membrane lipids? If it not, what
kind of method should I use for assign partial charges?

Someone suggested me that the partial charges calculation method should
be at least "Fit to electrostatic potential charges" for MD system. I am
wondering, is it possible to achieve this in Amber partial charge
calculation methods?

Thank you very much.

Best wishes
AMBER mailing list
Received on Wed Nov 30 2011 - 23:30:03 PST
Custom Search