Force +nve or nvt?

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,

I am studying the adsortion of a pillared graphene. I have a box and in the middle I have placed the membrane. The gas has been initially put in the upper part of the box while the lower is empty. I am exerting a force at the molecules laying at the upper part of the box. Is it a better practice to use nvt or nve since with the force I am adding energy into the system?

J.

2

How are you exerting a force?
If you are adding energy to the system, you often need
a thermostat to take it back out.

Steve

3

With addforce :

fix myforce1 gas addforce NULL NULL 0.0067860 region UpperBox