Property | Unit | Value(s) | |
Short-TC model | Long-TC model | ||
The number of atoms () | - | 1054 | 37,214 |
Length lx × ly × lz | nm | 1.5 × 8.0 × 1.5 | 1.5 × 300 × 1.5 |
Pulling velocity (for SMD) | m/s | 10, 30, 50, 70, 100 | |
Spring constant (for SMD) | N/m | 6.97 | 0.697 |
Temperature T | K | 10, 100, 200, 300, 500 | |
Time increment Δt | fs/step | 1.0 | |
Total steps | - | 100,000 |