[lammps-users] NPT simulation of mixture

HI,
I am trying to simulate a binary mixture composed of an ellipsoid and a sphere. For that I used Gay-Berne potential . Here I attach my input script file. Here I remove a degree of freedom for each uniaxial particle from the NPT temperature compute and I remove a degree of freedom for spherical particles. Does this input script of NPT simulation make some sense or did I make any mistakes to define degrees of freedom for aspherical or spherical particles?

Here I attach my log file and input script

With Regards,
Sahire

in.gbmix (2.72 KB)

log.lammps (8 KB)

Sorry, but this mailing list is not a “input file approval service”.

If you are not confident in your choices of simulation settings, then you have to construct simulations where you can validate the results from published results and thus gain confidence in your choices and validate what you are doing.

At that point, it is highly advisable to not start with doing simulations for a mixture but the pure individual compounds.
Whether you can reproduce other results and how to set up your simulations to do that, is not a question of using LAMMPS correctly (in terms of correct syntax), but a question of doing your research correctly, and that is not a topic for a mailing list like this but rather something that you should discuss with your adviser/supervisor/tutor or more experienced colleagues.

As a general comment. If you want to ask questions like your question about the degrees of freedom here, then you should first explain why you don’t trust LAMMPS to compute the correct number of degrees of freedom by itself and why you believe that you need to make adjustments. An observation where you can show that what LAMMPS does is not consistent with its documentation would be a valid topic for this list, but you need to add the explanation and proof. What you have asked is at the most basic level a version of “please do my work for me”.

Axel.