Regarding Gaussian potential

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1

Hi

I want to introduced LJ potential as well as gaussian potential with particles and its lattice point. I am confuse about the pair. My system has one type atom. When i am using command describe below

pair_style hybrid/overlay lj/cut 3.50 gauss 4.762205
pair_coeff 1 1 lj/cut 0.1 1.0 2.75
pair_modify tail yes
pair_coeff 1 1 gauss 8 6.93488 2.75

I am not sure whether it is applied to all particles with its corresponding lattice ploints, or it is calculated only where gaussian potential well force is maximum. when i am trying reproduce data following one paper,i am not getting same results.

My question whether Gaussian potential has also interaction with other particle except corresponding paricle?

Best regards

Chandan

2

To use pair_style gauss, you need to define additional atoms
as the tether points. Typically these would be frozen atoms.
LAMMPS doesn't know anything about the original lattice site
the atom might have been on. Once you have these additional
atoms, then say your atoms are type 1 and the tether site
atoms are type 2. Then you can simply define pair coeff with
a non-zero A for the 1/2 interactions. And A = 0 for 1/1 and 2/2.
Then make sure the cutoff is short enough that an atom only
interacts with the tether site it is close to.

Steve

3

You might also look at fix spring/self which is not Gaussian
interactions, but does something similar to what it sounds
like you want.

Steve