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 Fri Jun 15 2012 - 03:00:03 PDT
