Dear lammps users,
I want to simulate a mixture of Ar and Ne in zeolite NaY where the zeolite is fixed(frozen) and only the guests(Ar and Ne) are mobile. I have set up the files in lammps and tried to run it. Unfortunately I am getting positive total energy. Which should be negative. But If I run the same initial configuration and with the same force field in DLPOLY, everything goes very much fine. I get negative total energy. So I think there is no problem in the initial configuration. There could be some other problem. I have attached the files here. Can anybody look at the files and tell me if I am doing something wrong? Any suggestions and comments are highly appreciated. Thanking you in advance.
NeAr.tar.gz (94.1 KB)