Hi:
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
Albert
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Received on Wed Nov 30 2011 - 23:30:03 PST
