Dear all:
Can I use gcmc in lammps to calculate the oxidation of metal clusters supported on the oxide carrier in an O2 atmosphere? If possible, under 1atm O2 and 300k, besides directly setting fix_gcmc in the in file, what other fixes are needed?
Please explain why this needs the GCMC method?
Oxidation is about chemical reactions while GCMC is about insertion/deletion/displacement of atoms (or molecules) in a simulation.
The usual (and recommended) way to figure out how to approach a simulation problem is to first search the published literature to see if somebody else has done something similar (regardless of the software used) and then check which algorithms/methods are used and components of a software would be required to realize that kind of study.
Once you have that, you can check whether LAMMPS or some other software is capable of doing that. Thus your question indicates that you may have approached this backwards.