[gmx-users] pcoupltype

[Justin Lemkul]

On 10/30/18 3:42 PM, Kevin Boyd wrote:
> Hi,
>
> For membrane systems you typically want to use semi-isotropic pressure
> coupling. If instead you want to simulate *one* lipid (as a ligand) with a
> protein in solution, you should stick to isotropic pressure coupling. I've
> never heard of any anisotropic pressure coupling protocols in equilibrium
> NPT systems like what you describe.

Indeed, anisotropic coupling is best applied to solids/crystals. In the 
case of membranes, anisotropic coupling leads to deformation of the box 
over long periods of time.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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