(6,7-difluoro-quinazolin-4-yl)-(1-methyl-2,2-diphenyl-ethyl)-amine (UNN) Summary
TRAJECTORIES
METADATA
| Parameter | Value |
|---|---|
| Method | HamiltonianREMD |
| Number of MD replicas | 16 |
| Length of the MD simulations (ns) | 10 |
| Number of steps between exchanges | 100 |
| Force Field | General Amber Force Field (GAFF) |
| Charge scheme | Semi-Empirical (AM1) |
| REMD Progression | Geometric Progression |
| Initial (low) temperature (K) / Scaling factor | 298 / 1 |
| Final (high) temperature (K) / Scaling factor | 498 / 0.59 |
| Molecule number of atoms | 47 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 1964 |
| Box size in simulations (nm) | 0.8 |
| Solvent model | TIP3P |
| Box type in simulations | Octahedron |
| MD ensemble | NVT |
REMD stats
| 1-2 | 2-3 | 3-4 | 4-5 | 5-6 | 6-7 | 7-8 | 8-9 | 9-10 | 10-11 | 11-12 | 12-13 | 13-14 | 14-15 | 15-16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Probabilities | 0.87 | 0.87 | 0.88 | 0.87 | 0.88 | 0.88 | 0.88 | 0.89 | 0.88 | 0.89 | 0.89 | 0.88 | 0.89 | 0.89 | 0.89 |
| # Exchanges | 4352 | 4317 | 4389 | 4367 | 4396 | 4397 | 4398 | 4429 | 4424 | 4398 | 4452 | 4448 | 4455 | 4470 | 4438 |
| Avg. # Exchanges | 0.87 | 0.86 | 0.88 | 0.87 | 0.88 | 0.88 | 0.88 | 0.89 | 0.88 | 0.88 | 0.89 | 0.89 | 0.89 | 0.89 | 0.89 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.0269 | 0.8853 |
| RMSd_exp | 2.0100 | 0.4492 |
| RMSdist_first | 0.4841 | 0.3127 |
| RMSdist_exp | 0.6009 | 0.1756 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 3.7816 | 0.1358 |
| RgyrX | 2.5733 | 0.0430 |
| RgyrY | 3.4461 | 0.1615 |
| RgyrZ | 3.1756 | 0.1681 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.2151 |
| Standard deviation (Å) | 0.5044 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C1 | 0.546 |
| C2 | 1.098 |
| C3 | 1.041 |
| C4 | 0.637 |
| C5 | 0.74 |
| N6 | 1.528 |
| C7 | 2.114 |
| N8 | 2.046 |
| C9 | 1.272 |
| C10 | 0.555 |
| N11 | 1.406 |
| C12 | 1.085 |
| C13 | 0.334 |
| C14 | 0.532 |
| C15 | 0.998 |
| C16 | 1.39 |
| C17 | 1.173 |
| C18 | 0.956 |
| C19 | 0.768 |
| C20 | 0.646 |
| C21 | 1.049 |
| C22 | 1.555 |
| C23 | 1.825 |
| C24 | 1.92 |
| C25 | 1.449 |
| F28 | 1.906 |
| F29 | 1.75 |
| C31 | 1.704 |
3D View
Fluctuation Plot