[gmx-users] pcoupltype

Justin Lemkul jalemkul at vt.edu
Wed Oct 31 13:53:06 CET 2018

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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