[gmx-users] No pressure coupling in X direction

[Justin Lemkul]

On 1/16/19 4:04 PM, Sam David wrote:
> Hi
> I have no idea about pull code but if you want pressure in a specific
> direction you can use anisotropic coupling where it has xx yy zz xy xz yz
> in your case xx=0, yy=p zz=p   xy=xz=yz=0

Anisotropic pressure coupling can lead to distortion of the unit cell.

The x-dimension is arbitrary, one can simply rotate the system to align 
the pull dimension along z and use semiisotropic pressure coupling with 
compressibility set to zero along the z-axis.

-Justin

> check it online
>
> Best
>
>
>
> On Wed, Jan 16, 2019 at 1:50 PM Quyen Vu Van <vuqv.phys at gmail.com> wrote:
>
>> Dear all,
>> In pull code, I want to use *pull-coord1-geometry=direction-periodic* and
>> Gromacs requires no pressure coupling in the pulling direction, which is
>> x-direction in my case.
>> How can I just use pressure coupling for y-z direction?
>> Best regards,
>> Quyen
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Justin A. Lemkul, Ph.D.
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