[lammps-users] Which ensemble should I use?


I am wondering which ensemble i should use, nve or npt if I want to simulate a metal nanowire tension phenomenon. Will the result be affected by choosing different ensemble?
Is there any rule when choosing suitable ensemble? Thanks for any guiding.

Best regards,

The ‘correct’ type of ensemble can depend on a number of things - in the choice between NVE and NPT - you have to ask if yourself if you want a thermostat and barostat on all of the atoms in the system (NPT), or if you just want to keep the total energy and volume ‘constant’ (I put that in quotes because you can vary the volume through the course of a simulation, but it is taken to be constant during a given timestep and you can apply a boundary thermostat to the system to maintain the system at a certain temperature)

for the problem you mentioned, I would think that you would want to use the NVE - perhaps with an initial temperature (non-zero initial velocities). then you could apply your loading without worrying that the velocity of the atoms is being scaled or modified by a thermostat or barostat.

But - perhaps others have thoughts on this as well,