N-benzyl-4-sulfamoyl-benzamide (BSB) 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 | 34 |
| Molecule charge (simulated) | 0 |
| System number of atoms | 1924 |
| 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 | 0.75 | 0.76 | 0.79 | 0.80 | 0.80 | 0.82 | 0.83 | 0.83 | 0.84 | 0.85 | 0.85 | 0.85 | 0.87 | 0.87 | 0.87 |
| # Exchanges | 3765 | 3827 | 3952 | 3971 | 4005 | 4127 | 4163 | 4144 | 4215 | 4222 | 4262 | 4304 | 4321 | 4330 | 4355 |
| Avg. # Exchanges | 0.75 | 0.77 | 0.79 | 0.79 | 0.80 | 0.83 | 0.83 | 0.83 | 0.84 | 0.84 | 0.85 | 0.86 | 0.86 | 0.87 | 0.87 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.3360 | 0.2773 |
| RMSd_exp | 1.3987 | 0.2669 |
| RMSdist_first | 0.5367 | 0.1350 |
| RMSdist_exp | 0.6134 | 0.1336 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 4.2356 | 0.0899 |
| RgyrX | 4.0633 | 0.1028 |
| RgyrY | 3.2868 | 0.0899 |
| RgyrZ | 2.9263 | 0.0493 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 0.9482 |
| Standard deviation (Å) | 0.4196 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C01 | 1.177 |
| C02 | 1.192 |
| C03 | 0.177 |
| C04 | 1.237 |
| C05 | 1.274 |
| C06 | 0.313 |
| C07 | 0.449 |
| O08 | 1.044 |
| N09 | 0.677 |
| C10 | 0.776 |
| S11 | 0.283 |
| NP2 | 1.382 |
| O13 | 1.332 |
| O14 | 1.441 |
| C15 | 0.342 |
| C16 | 1.243 |
| C17 | 1.307 |
| C18 | 0.765 |
| C19 | 1.335 |
| C20 | 1.217 |
3D View
Fluctuation Plot