[gmx-users] pcoupltype

Gonzalez Fernandez, Cristina cristina.gonzalezfdez at unican.es
Wed Oct 31 16:04:02 CET 2018

Thank you very much Kevin and Justin for your information

-----Mensaje original-----
De: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] En nombre de Justin Lemkul
Enviado el: miércoles, 31 de octubre de 2018 13:53
Para: gmx-users at gromacs.org
Asunto: Re: [gmx-users] pcoupltype

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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