Stephane,
For amine-N-Oxide group, I would develop my own force field; i.e.
create my own FF atom types etc... i.e. a new frcmod file; what's
first matters is the vdW parameters for this oxygen: just compare the
vdW params for oxygen atoms in parm99 & gaff: what are the
differences? none... once gain; I do not think gaff is useful here.
regards, Francois
> I would like to simulate LDAO surfactant with the GAFF parameters.
> However i have a doubt about the atom types N and O atoms of the
> amine-N-Oxide group, I would like to use the GAFF atom types (N4
> and O). I am not sure if it is a good choice.
>
> According to GAFF2b7 (gaff.dat in AMBER12)
> n4 14.01 0.530 Sp3 N with four connected atoms
> o 16.00 0.434 Oxygen with one connected atom
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Received on Wed Dec 12 2012 - 22:00:02 PST
