[classi] [classj] lj [sigma_0] [epsilon_0] [rep] [att]

(5) |

Here is the repulsive coefficient and is the attractive coefficient. For a typical LJ usage, set . For a purely repulsive LJ site, set and . Some potentials (e.g., TIP4P) use values of and that are both not equal to .

David Wales 2018-03-24