Warning: This is an example potential. Please do NOT use it for any real simulations!

This is a simple pair potential that can be used in potfit. The analytic function used is a Lennard-Jones.

It makes use of the chemical potentials feature. This feature is only available for pair interactions.

Example_Pair_4

#F 0 3
#T PAIR
#I 0 0 0
#E
 
cp_0 -1 10 0
cp_1 -1 10 0
 
type lj
cutoff 6.0
epsilon 0.10    0.00    1.00
sigma   2.50    1.00    4.00
 
type lj
cutoff 6.0
epsilon 0.10    0.00    1.00
sigma   2.50    1.00    4.00
 
type lj
cutoff 6.0
epsilon 0.10    0.00    1.00
sigma   2.50    1.00    4.00

For details on the chemical potentials, see Pair potentials

The example potential can be generated with the following makeapot command:

makeapot -n 2 -cp -i pair -f 3*lj