Table 2 Lennard-Jones parameters for TraPPE force field.
From: CRAFTED: An exploratory database of simulated adsorption isotherms of metal-organic frameworks
Atom type | σ (Å) | ε (K) | Charge |
|---|---|---|---|
C_co2 | 2.80 | 27.0 | 0.700 |
O_co2 | 3.05 | 79.0 | −0.350 |
N_n2 | 3.31 | 36.0 | −0.482 |
N_com | — | — | 0.964 |
