Extended Data Table 1 Sampling methods
From: Metastable liquid–liquid transition in a molecular model of water
- *Collective, smart MC31 moves used.
- †Relaxation times estimated from unbiased simulations using the same types of MC moves.
- ‡Rigid body integrator of Miller et al.52; ∼10 molecular dynamics integration steps per MC move.
- §Eight replicas spaced between 228.6 and 272 K.
- ||Bi-directional sampling performed between the LDL and crystal to ensure reversibility.
- State-of-the-art sampling methods used to perform free-energy analysis, along with integrated autocorrelation times for density and the crystalline order parameter Q6 (τρ and
, respectively) computed in the LDL basin at 228.6 K and 2.4 kbar, and the sampling duration in each umbrella sampling window given in terms of 
.
, respectively) computed in the LDL basin at 228.6 K and 2.4 kbar, and the sampling duration in each umbrella sampling window given in terms of 
.