Equilibrium Question

Hi All,

After running my NVT simulation of a rigid particle in a fluid, I get the forces on the particle that obviously are oscillating severely. By looking at the trend of the energy of the system versus time I see the plateau of the curve and have an estimate of equilibrium time based on that. Can I use this equilibrium time to analyse force data by throwing away data before that time? or I have to take equilibrium from the force data itself? Because by looking at the force data versus time I can’t see any pattern to decide on equilibration time. I know that block averaging can be used for data in equilibrium so I assume if I run from time zero without being in equilibrium the trend in block averaging can not help me with equilibrium, is that right? It can just help me to have uncorrelated data, please correct me if I’m wrong.
Sorry if this is not directly related to lammps but I’d be appreciate it if you can help me or introduce a reference or a paper that makes this clear for me.


I assume you are not thermostatting the rigid particle itself with NVT
which would be a mistake. If the surrounding solvent is in equilibrium,
then your simulation should be fine.