Langevin thermostat

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1

Hello Sir,

I plan to perform Langevin dynamics simulations of a dipolar system. In order to describe solvent effects, we want to use a Langevin thermostat
for the translational and rotational dynamics. Since the "fix langevin" command handles only forces (translations), I wonder how the friction and
random torques for the rotational dynamics can be realized within lammps.

Regards,
Aparna

2

You'd have to code it up. The fix nvt/sphere does apply
a Nose/Hoover thermostat to the rotational degrees of freedom.

Steve