Dear Paul,
I sent my code yesterday evening to your email address, however it seems that you do not receive it. I resend it now to the lammps mailing list. My code is at the moment only suitable for water molecules, for molecules in general it has to be adapted. However, I think that many lammps users could be interested in this version, since it can be used to study adsorption of water at substrates as well as formation of water bridges between particles to study the influence of humid air on particle agglomeration, the behavior of water in a cavities etc. Unfortunately, for this systems one needs big system sizes, since the water vapor density is very low making it necessary to run the sims on more than one core.
I do not need the code completely in parallel, but at least like your version, such that one can start it together with fix nvt on several cores.
Best regards
Sabine
data_water_equi (19 KB)
fix_gcmc_molecule.cpp (38.2 KB)
fix_gcmc_molecule.h (2.94 KB)
in.test (1.12 KB)