2-[[3-(trifluoromethyl)phenyl]amino] benzoic acid (FLF) 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 | 29 |
| Molecule charge (simulated) | -1 |
| System number of atoms | 1472 |
| 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 | 0.84 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.87 | 0.87 | 0.87 | 0.87 | 0.87 |
| # Exchanges | 4221 | 4207 | 4263 | 4276 | 4260 | 4250 | 4293 | 4289 | 4286 | 4310 | 4350 | 4316 | 4330 | 4333 | 4333 |
| Avg. # Exchanges | 0.84 | 0.84 | 0.85 | 0.86 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 | 0.87 | 0.86 | 0.87 | 0.87 | 0.87 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.5702 | 0.5009 |
| RMSd_exp | 1.5748 | 0.4495 |
| RMSdist_first | 0.6055 | 0.1958 |
| RMSdist_exp | 0.5875 | 0.1382 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 3.5772 | 0.0803 |
| RgyrX | 2.5329 | 0.0489 |
| RgyrY | 3.0446 | 0.0759 |
| RgyrZ | 3.1456 | 0.1350 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.1720 |
| Standard deviation (Å) | 0.5988 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C1 | 0.228 |
| O1 | 1.733 |
| C2 | 0.754 |
| C3 | 1.506 |
| O2 | 1.765 |
| C4 | 1.841 |
| C5 | 1.372 |
| C6 | 0.491 |
| C7 | 1.014 |
| N | 0.582 |
| C1' | 0.76 |
| C2' | 0.276 |
| C3' | 0.266 |
| C4' | 1.364 |
| C5' | 2.162 |
| C6' | 1.842 |
| C7' | 0.708 |
| F1 | 1.584 |
| F2 | 1.605 |
| F3 | 1.587 |
3D View
Fluctuation Plot