Table 3. Parameters used in long-timescale simulations of SPC-Fw water, and the accuracy of forces resulting from each approximation.
Parameter | Conservative | Aggressive | ||
---|---|---|---|---|
SPME | MLE | SPME | MLE | |
| ||||
Lcut (LJ, Å)a | 10.0 | 10.0 | 10.0 | 10.0 |
Lcut (Elec, Å)b | 9.0 | 9.0 | 8.0 | 8.0 |
σ, Å | 1.58 | 1.58 | 1.43 | 1.43 |
g | (24×36×36) | (24×36×36) | (21×32×32) | (21×32×32) |
I (pm) | (6×4×4) | (6×4×4) | (6×4×4) | (6×4×4) |
I (mm) | 8 | 8 | ||
Cyz,2, Cyz,3 | (2,4) | (2,4) | ||
Tcut,1, Tcut,2 | (1,5) | (0,4) | ||
| ||||
⟨ΔF(dir)⟩ c | 4.9×10−3 | 4.9×10−3 | 7.7×10−3 | 7.7×10−3 |
⟨ΔF(rec)⟩ d | 2.3×10−3 | 2.5×10−3 | 8.9×10−3 | 1.3×10−2 |
Lennard-Jones potential truncation length
Electrostatic direct space trucation length
RMS error in direct space electrostatic forces with this approximation
RMS error in reciprocal space electrostatic forces with this approximation (including MLE approximation, if applicable)