[gmx-users] pcoupltype

Kevin Boyd kevin.boyd at uconn.edu
Tue Oct 30 20:42:37 CET 2018


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.


On Tue, Oct 30, 2018 at 12:39 PM, Gonzalez Fernandez, Cristina <
cristina.gonzalezfdez at unican.es> wrote:

> Dear Gromacs users,
> I want to simulate the interaction of a protein and a lipid. I have seen
> from the tutorials webpage that for the protein-ligand complex (tutorial
> 5), pcoupltype=isotropic for both the NPT equilibration and the simulation.
> However, I thought that because of proteins complexity it was better to
> consider anisotropic pressure coupling type in order to allow the system to
> compress differently in each direction. Does anyone know what of the
> pcoupltype options is better to use for protein-ligand complex simulation
> and when is better to use isotropic and anisotropic?
> Thanks in advance,
> C.
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