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 | 1487 |
| 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 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.87 | 0.87 | 0.87 | 0.87 |
| # Exchanges | 4233 | 4295 | 4293 | 4250 | 4285 | 4314 | 4299 | 4313 | 4280 | 4303 | 4316 | 4351 | 4332 | 4390 | 4389 |
| Avg. # Exchanges | 0.85 | 0.86 | 0.86 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.87 | 0.87 | 0.88 | 0.88 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.5499 | 0.5064 |
| RMSd_exp | 1.5862 | 0.5054 |
| RMSdist_first | 0.6324 | 0.1992 |
| RMSdist_exp | 0.6990 | 0.2326 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 3.5809 | 0.0809 |
| RgyrX | 2.6857 | 0.0640 |
| RgyrY | 3.3628 | 0.1896 |
| RgyrZ | 2.6620 | 0.1087 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.1619 |
| Standard deviation (Å) | 0.6124 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C1 | 0.278 |
| O1 | 1.473 |
| C2 | 0.942 |
| C3 | 1.528 |
| O2 | 1.46 |
| C4 | 1.549 |
| C5 | 0.998 |
| C6 | 0.346 |
| C7 | 0.729 |
| N | 0.702 |
| C1' | 0.911 |
| C2' | 0.273 |
| C3' | 0.334 |
| C4' | 1.562 |
| C5' | 2.457 |
| C6' | 2.115 |
| C7' | 0.721 |
| F1 | 1.624 |
| F2 | 1.63 |
| F3 | 1.607 |
3D View
Fluctuation Plot