[gmx-users] pcoupltype

[Gonzalez Fernandez, Cristina]

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

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

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