(2s)-1-(9h-carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol (CAU) 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 | 45 |
| Molecule charge (simulated) | 1 |
| System number of atoms | 1707 |
| 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 | 0.85 | 0.85 | 0.85 | 0.85 | 0.86 | 0.85 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 |
| # Exchanges | 4247 | 4231 | 4239 | 4263 | 4276 | 4214 | 4252 | 4264 | 4287 | 4268 | 4237 | 4304 | 4308 | 4344 | 4264 |
| Avg. # Exchanges | 0.85 | 0.85 | 0.85 | 0.85 | 0.86 | 0.84 | 0.85 | 0.85 | 0.86 | 0.85 | 0.85 | 0.86 | 0.86 | 0.87 | 0.85 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.2530 | 0.5048 |
| RMSd_exp | 1.4858 | 0.4001 |
| RMSdist_first | 0.7208 | 0.3299 |
| RMSdist_exp | 0.7647 | 0.3104 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 3.8120 | 0.3089 |
| RgyrX | 3.0757 | 0.2866 |
| RgyrY | 3.3325 | 0.3486 |
| RgyrZ | 2.9101 | 0.1282 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.0143 |
| Standard deviation (Å) | 0.5304 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| O17 | 2.021 |
| C16 | 1.197 |
| C18 | 0.736 |
| N19 | 0.756 |
| C20 | 1.427 |
| C21 | 2.345 |
| C22 | 2.133 |
| C15 | 1.256 |
| O14 | 0.957 |
| C13 | 0.454 |
| C12 | 0.501 |
| C11 | 0.757 |
| C10 | 0.97 |
| C8 | 0.687 |
| C9 | 0.285 |
| N7 | 0.954 |
| C3 | 0.703 |
| C4 | 0.451 |
| C2 | 0.937 |
| C1 | 0.938 |
| C6 | 1.004 |
| C5 | 0.845 |
3D View
Fluctuation Plot