I am trying simulate the aggregation of 64 rigid spherical particles each
consisting of 15 Lennard-Jones atoms. There is no solvent in this system
(explicit or implicit). The snapshot the initial configuration is attached with
this e-mail. The LAMMPS documentation states following about fix rigid:
"This fix updates the positions and velocities of the rigid atoms with a
constant-energy time integration, so you should not update the same atoms via
other fixes (e.g. nve, nvt, npt, temp/rescale, langevin)."
"Note that this fix uses constant-energy integration, so you need to impose
additional constraints to control the temperature of an ensemble of rigid
bodies. You can use fix langevin for this purpose to treat the system as
effectively immersed in an implicit solvent, i.e. a Brownian dynamics model. Or
you can thermostat the atoms of an explicit solvent directly."
As in my case I don't have any solvent and all the entities are rigid, how
can I thermostat the system? Any help in this regard will be greaty appreciated.
Chemical Engineering Dept.
Iowa State University
InitConfig.bmp (706 KB)