[lammps-users] simulation problem

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1

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.

kind regards
bhaskar

NeAr.tar.gz (94.1 KB)

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Dear Bhasker,
Just a guess, try different options with special_bond command (especially 1-4 interactions). I had a similar problem when I was calculating single point energy in lammps and matching it against Discover (Accelyrs) job using pcff force field. For me, Discover was using 1-4 interactions as non-bonded one. So, when I changed special_bonds setting, energies matched for me.

Regards,
Vikas