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PFOB coarse-grained force field parameters.
| Bond stretching parameters | ||
|---|---|---|
| Bond | Force constant (kb, kJ mol−1 nm−2) | Equilibrium bond distance (r0, nm) |
| CB-CB | 1250 | 0.5 |
| Angle bending parameters | ||
| Angle | Force constant (kϑ, kJ mol−1 rad−2) | Equilibrium angle (θ0, radians) |
| CB-CB-CB | 25 | π |
| Lennard-Jones parameters for non-bonded interactions | ||
| Atom type | σ (nm) | ε (kJ mol−1) |
| CB | 0.5 | 3.5 |
| Partial charges and masses | ||
| Atom name | Charge (eC) | Mass (amu) |
| BRC | −0.11 | 179.92 |
| CBM | 0.09 | 150.02 |
| CBE | 0.02 | 169.02 |
