hello LAMMPS users,
I have a question regarding the capabilities of ‘fix gcmc’. From the equations described in https://lammps.sandia.gov/doc/fix_gcmc.html, the ideal chemical potential (mu_id) can be calculated outside the simulation, but it does not mention a calculation or output that can provide the excess chemical potential (mu_ex). If I specify the pressure instead of the chemical potential in ‘fix gcmc’, is there a way for LAMMPS to output mu_ex? Thanks in advance.
regards,
-Leebyn Chong