Table 1. Mean Absolute Deviations from Lattice Parameters for the AA Force Fields, AMBER19SB, CHARMM36m, and OPLS-AA/M (simulations from ref (49)) and Martini 3 Force Fields (this work) as a Function of Temperature [CT, cryo temperature; RT, room temperature (see Methods)]a.
| AMBER | CHARMM | OPLS | M3 | M3 | M3′ | M3′ | M3″ | M3″ | ||
|---|---|---|---|---|---|---|---|---|---|---|
| property | T (K) | B | B | B | PR | B | PR | B | PR | B |
| box edge (%) | CT | 0.2 | 0.3 | 0.1 | 15.5 | 3.7 | 12.3 | 3.7 | 8.5 | 3.3 |
| RT | 0.4 | 0.1 | 0.4 | 22.4 | 2.4 | 20.6 | 3.2 | 16.4 | 2.8 | |
| angle (deg) | CT | 0.2 | 0.2 | 0.1 | 2.9 | 0.2 | 2.1 | 0.9 | 3.2 | 1.0 |
| RT | 0.3 | 0.2 | 0.3 | 8.6 | 0.8 | 5.0 | 0.7 | 3.8 | 0.8 | |
| volume (%) | CT | 0.3 | 1.0 | 0.3 | 17.8 | 17.0 | 12.8 | 8.9 | 9.7 | 7.9 |
| RT | 0.9 | 0.1 | 0.5 | 13.1 | 8.4 | 12.9 | 6.8 | 7.3 | 6.1 |
a
The barostat used is indicated as PR (Parrinello–Rahman) or B (Berendsen). M3, M3′, and M3″ indicate original Martini 3, Martini 3 with side chain corrections, and Martini 3 with side chain and secondary structure corrections, respectively.