using NPT with fixed slabs

Hi All,

I am modeling water between two carbon slabs with Pt nano particle as shown in the picture. Carbon surface and Pt nano particles are fixed. I want to use NPT in this simulation, but size of the box doesn’t change because of the fixed atoms. What can I do to change size of the box?

Thanks,
Atefeh

Capture.PNG

Hi,

“fix/deform” command might help.

Toon

Hi,

Should I use fix deform instead of fix npt?

Thanks,
Atefeh

These commands do not do the same thing, so they cannot be used interchangeably. By fix/npt you apply an ensemble and a thermostat to your system, so you would be able to monitor the thermodynamics of your system, and fix/deform changes the box volume during the simulation.

Wish you luck,
Toon