Hello,
I am simulating a system of hydrocarbons molecules, the CH molecules are rotating and the C-H bond vibrating in addition to the whole translation.
I am keeping the system on thermal equilibrium so equipartition theorem should be validated, so that each kinetic energy dimension should contribute equally by 1/2kBT, but this is not the case in my results, so I thought about rescaling the energies by rescaling the rotational and translational velocities, but iam wondering whether there is a way to rescale the vibrational energy in Lammps as I couldnot find any thing in documentations.
Thank you.
Using a dissipative thermostat should promote equipartitioning.