[gmx-users] NVE simulation and pressure scaling in one dimension and constant size simulation in another.

[Mark Abraham]

On 8/12/2010 1:30 PM, zhongjin wrote:
> Hi all,
>      I want to know how to set a NVE simulation ? Now I can do a NVT or NPT simulation.

It's the default, simply use neither T nor P coupling.

>      How to realize pressure scaling in one dimension and constant size simulation in another? For example,the simulation box size in the z-direction was adjusted to maintain the constant pressure, while the box size in xy-directions was constant. Should I set compressibility = 0 in the xy-direction or set tau-p = 0 in the xy-direction, or ref-p = 0 in the xy-direction ? Thanks !

See equations in manual section 3.4.9. Two of your suggestions make 
immediate nonsense, the other is the correct approach.

Mark