Table II.
Further properties of Tip4p estimated from ∼2 × 104 samples using GROMACS6 utilities along with average temperatures (see Table I).
| δt = 2 fs | ⟨T⟩ (K) | ⟨Tc⟩ (K) | Da in 10−5 cm2/s | ɛrb | τrotc (ps) |
|---|---|---|---|---|---|
| Λ = 1 | 300.05 | 299.97 | 3.47 | 52.24 | 2.23 |
| Λ = 2 | 300.16 | 300.08 | 3.45 | 53.78 | 2.22 |
| Λ = 4 | 300.10 | 300.01 | 3.46 | 52.93 | 2.22 |
| SETTLE | N/A | 300.13 | 3.48 | 52.48 | 2.20 |
| δt = 5fs | |||||
| Λ = 1 | 304.40 | 304.79 | 3.53 | 51.65 | 2.16 |
| Λ = 2 | 300.95 | 301.28 | 3.37 | 53.56 | 2.30 |
| Λ = 4 | 300.58 | 300.89 | 3.34 | 53.52 | 2.33 |
| SETTLE | N/A | 300.19 | 3.27 | 53.19 | 2.34 |
a
Diffusion coefficients are obtained from linear fits over 100 ps intervals of the mean-squared displacement using restart points spaced 10 ps apart (global drift removed). Errors are roughly 0.05 × 10−5 cm2/s.
b
These data are noisy and none of the differences is expected to be significant.
c
The integral of the autocorrelation function of rigid-body rotation over an interval of 50 ps is used to extract the correlation time yielding errors of ∼0.02 ps.