I tested some surften value of LIPID11. 20 is a little big. So maybe ~17 is
a proper value.
2012/6/15 Albert <mailmd2011.gmail.com>
> On 06/15/2012 11:26 AM, Ross Walker wrote:
> > We are in the process of trying to get a manuscript describing the Lipid
> 11
> > force field published. Unfortunately as you might imagine given the
> > competition in simulating lipids we are encountered a little bit of
> > animosity which is unfortunately delaying publication.
> >
> > The value you quote is for using the GAFF force field. It is also highly
> > dependent on specifically which atom types were chosen, not everybody
> > chooses the same atom types consistently when using GAFF for lipids. They
> > also don't always calculate the charges in a consistent way. Thus the
> value
> > you need varies by implementation. For the current version of the Lipid
> 11
> > force field (released with AMBER 12) we have found a value of 17 tends
> to be
> > optimal for POPC. See the attached plot.
> >
> > All the best
> > Ross
>
> yes, that's probably right. I use 60 for POPE, and it turns out to be
> single layer...... so it is different from GAFF.
> Moreover, the surface tension values probably should also have something
> to do with the cutoff we use..... I don't know whether Ross have any
> comments on this aspects.
>
> THX
> Albert
>
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Received on Sat Jun 16 2012 - 11:00:03 PDT
