Time (ps) | Thermalization phases | Steps number and Δt | Position restraint (kcal/mol·Å) |
---|---|---|---|
0 | EM 1 | 10000 | 500 |
0 | EM 2 | 20000 | 500 |
12.5 | MD 1 | 25000 – 0.5 fs | 500 |
0 | EM 3 | 15000 | 25 |
25.0 | MD 2 | 25000 – 1.0 fs | 25 |
0 | EM 4 | 10000 | - |
20.0 | MD 3 | 10000 – 2.0 fs | - |
40.0 | MD 4 | 20000 – 2.0 fs | - |
100.0 | MD 5 | 50000 – 2.0 fs | - |