(4bs,8r,8as,14br)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9h)-diol (EJ4) 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 | 58 |
| Molecule charge (simulated) | 1 |
| System number of atoms | 1978 |
| 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 | 0.84 | 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 |
| # Exchanges | 4193 | 4225 | 4223 | 4211 | 4316 | 4300 | 4260 | 4265 | 4276 | 4347 | 4360 | 4291 | 4248 | 4346 | 4320 |
| Avg. # Exchanges | 0.84 | 0.85 | 0.84 | 0.84 | 0.86 | 0.86 | 0.85 | 0.85 | 0.86 | 0.87 | 0.87 | 0.86 | 0.85 | 0.87 | 0.86 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 0.4631 | 0.2136 |
| RMSd_exp | 0.5674 | 0.2439 |
| RMSdist_first | 0.2639 | 0.0917 |
| RMSdist_exp | 0.3203 | 0.1128 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 3.8859 | 0.0474 |
| RgyrX | 3.6171 | 0.0720 |
| RgyrY | 2.3654 | 0.0769 |
| RgyrZ | 3.3929 | 0.0671 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 0.3480 |
| Standard deviation (Å) | 0.2519 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| CAB | 0.234 |
| CAC | 0.154 |
| CAE | 0.162 |
| CAF | 0.151 |
| CAG | 0.197 |
| CAH | 0.179 |
| CAI | 0.299 |
| CAJ | 0.398 |
| CAK | 0.437 |
| CAL | 0.365 |
| CAM | 0.208 |
| CAO | 0.279 |
| CAP | 0.254 |
| CAR | 0.324 |
| CAT | 0.357 |
| CAU | 0.287 |
| CAV | 0.185 |
| CAW | 0.167 |
| CAX | 0.237 |
| CAY | 0.294 |
| CAZ | 0.299 |
| NAN | 0.209 |
| NAS | 0.381 |
| OAA | 0.359 |
| OAD | 0.188 |
| OAQ | 0.34 |
| CBA | 0.323 |
| CBB | 0.518 |
| CBC | 0.55 |
| CBD | 1.259 |
| CBE | 1.195 |
3D View
Fluctuation Plot