[lammps-users] Using langevin thermostat with volume change.

Dear users,
I have a quick question. Is there a way to use langevin dynamics (thermostat), keeping volume as independent and adjusting parameter (i.e., volume change during the course of the simulation)? In the doc file, it is suggested to use nvt or nve with fix langevin in which the volume remain constant. Or before running such simulation, I need to equilibrate the volume using some other fixes??


Fix langevin doesn't have anything to do with volume. You should
not use langevin with NVT since that would be using 2 thermostats.
But you can use it with NVE and adjust the volume on-the-fly via
fix deform.

You also shouldn't use langevin with fix npt, since it's 2 thermostats,
but you could use langevin with fix nph which will adjust the volume.