[gmx-users] p-coupling for inverted hexagonal phase

[Mohsen Ramezanpour]

Hi Everyone,

Please let me know your thoughts on this.

Thanks in advance,
Cheers,
Mohsen

On Fri, Sep 22, 2017 at 11:13 AM, Mohsen Ramezanpour <
ramezanpour.mohsen at gmail.com> wrote:

> Dear Gromacs users,
>
> I am doing a simulation on inverted hexagonal (HII) phase composed of just
> lipids and water.
>
> (please have a look at HII phase here:
> https://openi.nlm.nih.gov/detailedresult.php?img=
> PMC2695813_1757-5036-2-3-3&req=4)
>
> My question is regarding the pressure coupling for such systems. I am
> using the anisotropic p-coupling at the moment:
>
> pcoupl                 = Parrinello-Rahman        ; replaced
> pcoupltype          = anisotropic
> tau_p                  = 5.0
> compressibility   = 4.5e-5  4.5e-5  4.5e-5  0 0 0
> ref_p                   = 1.0     1.0     1.0     0 0 0
>
> I think this is the correct way to treat this type of system.
>
> Some might argue that a semi-isotropic p-coupling is the correct
> treatment for that. i.e.
>
> pcoupl                 = Parrinello-Rahman        ; replaced
> pcoupltype          = anisotropic
> tau_p                  = 5.0
> compressibility   = 4.5e-5  4.5e-5
> ref_p                   = 1.0     1.0
>
> where the first is for Z (the cylindrical axis of HII phase) and the
> second parameters control and scale the box size in both X and Y directions
> equally.
>
> I just like to know your opinions on this. Which one do you think is the
> better way to treat such systems?
>
> Thanks in advance for your comments.
> Mohsen
>
>
>
> --
> *Rewards work better than punishment ...*
>



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