Table 2 Parameters of WT-MetaD simulations
From: Nature-inspired hierarchical building materials with low CO2 emission and superior performance
Project | CV | Quadratic walls | Initial height | Width | Deposition frequency | Biasfactor | |
|---|---|---|---|---|---|---|---|
Lower position | Upper position | ||||||
AIMD | Ca-COM Distance | 1.8 Å | 6.8 Å | 3.5 kJ/mol | 0.1 Å | 30 fs | 20 |
MLFF 1 | CN(Ca-Oc) | 3.5 | 0.1 | ||||
CN(Ca-Ow) | 0.1 | 0.05 | |||||
MLFF 2 | Ca-Oc Distance | 2 Å | 6.5 Å | 0.1 Å | |||
MLFF 3 | Ca-COM Distance | 2 Å | 5.5 Å | 0.07 Å | |||
