[lammps-users] fix langevin for tetherered particle systems

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1

Hello,

I am simulating tethered particles each of which consists of a rigid head group and some polymeric tethers. I used fix nve and fix langevin to perform BD simulation but the temperature decreased and was not controlled. To model the rigid head groups, I used fix rigid molecule.

Could you please give me a solution to this?

Thanks,

Trung

2

You might have to use temp_modify extra to adjust the degrees of
freedom contributing to your temperature, depending on the kind
of rigid bodies they are (true 3d versus rod-like, etc). You might
want to define your temperature so that it only includes non-rigid
atoms. But other than that, it should be fine to use NVE + langevin
to thermostat the mobile atoms.

Steve