On Tue, 2014-05-20 at 10:48 -0600, Eric Hill wrote:
> Hi Amber devs,
> Now that lipid14 is published, I was wondering if you had a suggestion
> to work around the following issue: Amber requires that csurften be set
> for ntp=3 (semiisotropic coupling). This would be nice to use in my
> membrane simulations. If there is a workaround possible, it would be
> great to know.
I think the appropriate workaround is to just use anisotropic pressure
scaling. The semi-isotropic barostat seems like a hack to me to correct
for deficiencies in the force field (as is the constant surface tension
term). Since Lipid14 no longer needs constant surface tension, it
likely does not need semi-isotropic coupling, either.
If your system is truly isotropic, an anisotropic barostat will result
in isotropic scaling on average. Likewise, if your system is truly
semi-isotropic (like you would hope for an ideal layer), the anisotropic
barostat will result in semiisotropic scaling on average.
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue May 20 2014 - 10:30:03 PDT
