Dear All,
Thank you very much for your reply to the previous message. Now I have a new question. I want to simulate molecular diffusion properties in zeolites with lammps. In a reference, zeolites were used Hill-Sauer FF, which is a full atomic force field, but the absorbates (methane) was modeled as a spherical united atom with zero net charge. Only CH4-CH4 and CH4-framework interactions are defined using LJ potentials. I don’t know how to write the .in file that contains two different scales of force field. Could you give me a simple example? Thank you very much.
The potential parameters are below.
I definitely need help on this from lammps users.
Guang Yang
Sinopec,China
Dear All,
Thank you very much for your reply to the previous message. Now I have a
new question. I want to simulate molecular diffusion properties in
zeolites with lammps. In a reference, zeolites were used Hill-Sauer FF,
which is a full atomic force field, but the absorbates (methane) was
modeled as a spherical united atom with zero net charge. Only CH4-CH4 and
CH4-framework interactions are defined using LJ potentials. I don't know
how to write the .in file that contains two different scales of force
field. Could you give me a simple example?
there are no "two different scales of force field" in this table. the
CH4/Methane molecule is simply represented as a single atom, a common and
quite accurate approximation. so you enter your methane molecules just as
single atoms of the CH4 type and with mass 16. since you have two kinds of
lennard jones interactions, you need to use pair style hybrid.
