[lammps-users] pressure control

Hi, Does any one know how to control pressure in NVE ensemble by changing box . So the pressure can fluctuate around a desired value?

ChenJi
Material Science And Engineering Department
Xi’An Technological University
Xi’An,ShanXi Province,710032
P.R.C.

Hi, Does any one know how to control pressure in NVE ensemble by
changing box . So the pressure can fluctuate around a desired value?

an NVE simulation by definition does not change the box (constant
volume!). if you were asking how to find a good volume value so that
in a subsequent NVE run the pressure will be at a certain target,
i suggest you first equilibrate your system with NPT (thoroughly!!)
and then continue with NVE using the averaged volume of the last
part of the NPT run. it won't be perfect, but most likely good enough.

cheers,
   axel.