[gmx-users] When to use Dispersion Correction for Lipid Bilayers
Mark.Abraham at anu.edu.au
Mon Aug 20 01:33:57 CEST 2012
On 20/08/2012 5:16 AM, David Ackerman wrote:
> I was wondering when it is appropriate to use Dispersion Correction
> for lipid bilayers, or which setting (no, EnerPres, or Ener) is best.
> I have seen it used in some discussions, and not used in others. As
> for myself, I have simulated a DPPC bilayer. With DispCorr=EnerPres, I
> get an area per lipid of ~.615 nm^2 (whereas other reported values are
> closer to .64 nm^2) and slower diffusion than is reported. However,
> when I don't have a DispCorr term, my area per lipid becomes ~.656
> nm^2 and my diffusion more closely matches other reported values.
> So, should DispCorr be used at all for bilayer simulations, and if so,
> which type is most appropriate?
It probably depends on the force field and other settings. Manual 4.8 is
required reading, of course.
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